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

C7H9N5 — CID 157364832

IUPAC3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2=CCC=C2)n[nH]1
InChIInChI=1S/C7H9N5/c8-6-10-7(12-11-6)9-5-3-1-2-4-5/h1,3-4H,2H2,(H4,8,9,10,11,12)
InChIKeyHOCWYMGBLUKADE-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.64
Rot. Bonds2

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

3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 157364832) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine
PubChem CID157364832
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2=CCC=C2)n[nH]1
InChIInChI=1S/C7H9N5/c8-6-10-7(12-11-6)9-5-3-1-2-4-5/h1,3-4H,2H2,(H4,8,9,10,11,12)
InChIKeyHOCWYMGBLUKADE-UHFFFAOYSA-N
XLogP0.64
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 157364838
3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049089
3-N-(2-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049090
3-N-(5-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049091
3-N-methyl-3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049092
3-N-methyl-3-N-(5-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049093
3-N-methyl-3-N-(2-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049094
3-N,3-N-dimethyl-5-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049095
3-N,3-N-dimethyl-5-N-(2-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049096

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine (CID 157364832) is 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NC2=CCC=C2)n[nH]1.
What is the InChIKey of 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HOCWYMGBLUKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c8-6-10-7(12-11-6)9-5-3-1-2-4-5/h1,3-4H,2H2,(H4,8,9,10,11,12).
What are the key properties of 3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine?
3-N-cyclopenta-1,4-dien-1-yl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 163.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 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-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157364832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).