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380876-80-2 | 4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 380876-80-2 Catalog No: AG019J1B MDL No:MFCD02924612
Product Description
Catalog Number:
AG019J1B
Chemical Name:
4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
380876-80-2
Molecular Formula:
C12H10N4OS
Molecular Weight:
258.2990
MDL Number:
MFCD02924612
IUPAC Name:
4-(furan-2-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1-7H,8H2,(H,15,18)
InChI Key:
TWVNNCFAJMAQDN-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccco1)c1cccnc1
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.058g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.299g/mol
Monoisotopic Mass:
258.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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