3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C9H13N5 — CID 157361951

IUPAC3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(CNc2n[nH]c(N)n2)=CC1
InChIInChI=1S/C9H13N5/c1-6-2-3-7(4-6)5-11-9-12-8(10)13-14-9/h3-4H,2,5H2,1H3,(H4,10,11,12,13,14)
InChIKeyMYPYZPHTPLWJKW-UHFFFAOYSA-N
MW191.24 g/mol
LogP1.08
Rot. Bonds3

About 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 157361951) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID157361951
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(CNc2n[nH]c(N)n2)=CC1
InChIInChI=1S/C9H13N5/c1-6-2-3-7(4-6)5-11-9-12-8(10)13-14-9/h3-4H,2,5H2,1H3,(H4,10,11,12,13,14)
InChIKeyMYPYZPHTPLWJKW-UHFFFAOYSA-N
XLogP1.08
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,5-N-dimethyl-3-N-[2-(4-methyl-5-methylidenecyclopenta-1,3-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 123224260
3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 123720499
cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
CID 123965054
5-N-(3-cyclohepta-1,3,5-trien-1-ylpropyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 145606810
3-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606823
5-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 163556830
3-N-[2-(cyclopenten-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106174357
3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 106198150
3-N-(2-methylprop-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 114619395
3-N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 116038200
3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130949232
3-N-[(E)-3-cyclopropylprop-2-enyl]-1H-1,2,4-triazole-3,5-diamine
CID 131231976

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 157361951) is 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is CC1=CC(CNc2n[nH]c(N)n2)=CC1.
What is the InChIKey of 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MYPYZPHTPLWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-6-2-3-7(4-6)5-11-9-12-8(10)13-14-9/h3-4H,2,5H2,1H3,(H4,10,11,12,13,14).
What are the key properties of 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 191.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157361951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).