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

C8H11N5 — CID 157364834

IUPAC3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine
SMILESCn1c(N)nnc1NC1=CCC=C1
InChIInChI=1S/C8H11N5/c1-13-7(9)11-12-8(13)10-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H2,9,11)(H,10,12)
InChIKeyJBQUTFSUNLVEGA-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.65
Rot. Bonds2

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

3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 157364834) 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-4-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine
PubChem CID157364834
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine
SMILESCn1c(N)nnc1NC1=CCC=C1
InChIInChI=1S/C8H11N5/c1-13-7(9)11-12-8(13)10-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H2,9,11)(H,10,12)
InChIKeyJBQUTFSUNLVEGA-UHFFFAOYSA-N
XLogP0.65
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899562
(2Z,4E)-N-methyl-4-(1,2,4-triazol-1-yl)hepta-2,4-dien-1-amine
CID 143413627
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,6-trien-1-amine
CID 143413658
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143413723
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
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-(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-4-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine (CID 157364834) is 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine is Cn1c(N)nnc1NC1=CCC=C1.
What is the InChIKey of 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is JBQUTFSUNLVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-13-7(9)11-12-8(13)10-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of 3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine?
3-N-cyclopenta-1,4-dien-1-yl-4-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 177.21 g/mol, XLogP of 0.65, 2 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-yl-4-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157364834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).