3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine

C9H13N5 — CID 158302969

IUPAC3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine
SMILESCn1c(N)nnc1NCC1=CCC=C1
InChIInChI=1S/C9H13N5/c1-14-8(10)12-13-9(14)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H2,10,12)(H,11,13)
InChIKeyVOVZFDWVBNUVNN-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.70
Rot. Bonds3

About 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine

3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 158302969) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine
PubChem CID158302969
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine
SMILESCn1c(N)nnc1NCC1=CCC=C1
InChIInChI=1S/C9H13N5/c1-14-8(10)12-13-9(14)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H2,10,12)(H,11,13)
InChIKeyVOVZFDWVBNUVNN-UHFFFAOYSA-N
XLogP0.70
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclohexa-1,5-dien-1-ylmethyl)-5-(methylidene-lambda3-bromanyl)-N-(2-methylprop-2-enyl)-1,2,4-triazol-3-amine
CID 144753319
3-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606823
3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157088249
3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361951
3-N-methyl-3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361952
3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361953
3-N,3-N-dimethyl-5-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361954
3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine
CID 157364834
3-N-cyclopenta-1,4-dien-1-yl-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine
CID 157364837
5-N-cyclopenta-1,4-dien-1-yl-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine
CID 157364839
3-N,3-N-dimethyl-5-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157540393
3-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 158046405

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine (CID 158302969) is 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine is Cn1c(N)nnc1NCC1=CCC=C1.
What is the InChIKey of 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is VOVZFDWVBNUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-14-8(10)12-13-9(14)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H2,10,12)(H,11,13).
What are the key properties of 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine?
3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 191.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopenta-1,4-dien-1-ylmethyl)-4-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158302969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).