3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C8H11N5 — CID 157364835

IUPAC3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C1=CCC=C1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5/c1-13(6-4-2-3-5-6)8-10-7(9)11-12-8/h2,4-5H,3H2,1H3,(H3,9,10,11,12)
InChIKeyOPHHOWHVLNXUNJ-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.67
Rot. Bonds2

About 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 157364835) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID157364835
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C1=CCC=C1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5/c1-13(6-4-2-3-5-6)8-10-7(9)11-12-8/h2,4-5H,3H2,1H3,(H3,9,10,11,12)
InChIKeyOPHHOWHVLNXUNJ-UHFFFAOYSA-N
XLogP0.67
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

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-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-[(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-4-methyl-1,2,4-triazole-3,5-diamine
CID 157364834
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
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-methyl-3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157540391

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 157364835) is 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(C1=CCC=C1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OPHHOWHVLNXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-13(6-4-2-3-5-6)8-10-7(9)11-12-8/h2,4-5H,3H2,1H3,(H3,9,10,11,12).
What are the key properties of 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 177.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopenta-1,4-dien-1-yl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157364835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).