5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C9H13N5 — CID 158302968

IUPAC5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(NCC2=CCC=C2)n1
InChIInChI=1S/C9H13N5/c1-10-8-12-9(14-13-8)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H3,10,11,12,13,14)
InChIKeyYUWIRJWFLBASQN-UHFFFAOYSA-N
MW191.24 g/mol
LogP1.14
Rot. Bonds4

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

5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 158302968) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID158302968
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCNc1n[nH]c(NCC2=CCC=C2)n1
InChIInChI=1S/C9H13N5/c1-10-8-12-9(14-13-8)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H3,10,11,12,13,14)
InChIKeyYUWIRJWFLBASQN-UHFFFAOYSA-N
XLogP1.14
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 158302968) is 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CNc1n[nH]c(NCC2=CCC=C2)n1.
What is the InChIKey of 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YUWIRJWFLBASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-10-8-12-9(14-13-8)11-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H3,10,11,12,13,14).
What are the key properties of 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 191.24 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopenta-1,4-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158302968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).