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87996-07-4 | 5H-Tetrazol-5-one, 1-(3-butenyl)-4-(1,1-dimethylethyl)-1,4-dihydro-
CAS No: 87996-07-4 Catalog No: AG004NYZ MDL No:
Product Description
Catalog Number:
AG004NYZ
Chemical Name:
5H-Tetrazol-5-one, 1-(3-butenyl)-4-(1,1-dimethylethyl)-1,4-dihydro-
CAS Number:
87996-07-4
Molecular Formula:
C9H16N4O
Molecular Weight:
196.2495
IUPAC Name:
1-but-3-enyl-4-tert-butyltetrazol-5-one
InChI:
InChI=1S/C9H16N4O/c1-5-6-7-12-8(14)13(11-10-12)9(2,3)4/h5H,1,6-7H2,2-4H3
InChI Key:
IBHSIPBTLASACV-UHFFFAOYSA-N
SMILES:
C=CCCn1nnn(c1=O)C(C)(C)C
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.132g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.254g/mol
Monoisotopic Mass:
196.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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