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

C9H13N5 — CID 158049092

IUPAC3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(N(C)c2n[nH]c(N)n2)=CC1
InChIInChI=1S/C9H13N5/c1-6-3-4-7(5-6)14(2)9-11-8(10)12-13-9/h4-5H,3H2,1-2H3,(H3,10,11,12,13)
InChIKeyUBWBJEVQBZGWIA-UHFFFAOYSA-N
MW191.24 g/mol
LogP1.06
Rot. Bonds2

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

3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 158049092) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID158049092
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(N(C)c2n[nH]c(N)n2)=CC1
InChIInChI=1S/C9H13N5/c1-6-3-4-7(5-6)14(2)9-11-8(10)12-13-9/h4-5H,3H2,1-2H3,(H3,10,11,12,13)
InChIKeyUBWBJEVQBZGWIA-UHFFFAOYSA-N
XLogP1.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

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-yl-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine
CID 164022067
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-1H-1,2,4-triazole-3,5-diamine
CID 157364832
5-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 157364833
3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 157364835
5-N-cyclopenta-1,4-dien-1-yl-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 157364836
3-N-cyclopenta-1,4-dien-1-yl-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine
CID 157364837
3-N-cyclopenta-1,4-dien-1-yl-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 157364838

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine (CID 158049092) is 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine is CC1=CC(N(C)c2n[nH]c(N)n2)=CC1.
What is the InChIKey of 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UBWBJEVQBZGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-6-3-4-7(5-6)14(2)9-11-8(10)12-13-9/h4-5H,3H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 191.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158049092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).