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31127-29-4 | 1H-1,2,4-Triazole-3,5-diamine, 1-(1,3-benzodioxol-5-ylmethyl)-
CAS No: 31127-29-4 Catalog No: AG00326I MDL No:
Product Description
Catalog Number:
AG00326I
Chemical Name:
1H-1,2,4-Triazole-3,5-diamine, 1-(1,3-benzodioxol-5-ylmethyl)-
CAS Number:
31127-29-4
Molecular Formula:
C10H11N5O2
Molecular Weight:
233.2266
IUPAC Name:
1-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazole-3,5-diamine
InChI:
InChI=1S/C10H11N5O2/c11-9-13-10(12)15(14-9)4-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H4,11,12,13,14)
InChI Key:
OPUCBQUTEGJXRS-UHFFFAOYSA-N
SMILES:
Nc1nn(c(n1)N)Cc1ccc2c(c1)OCO2
NSC Number:
143124
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.091g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.231g/mol
Monoisotopic Mass:
233.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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