1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide

C12H19N9O — CID 70788678

IUPAC1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
SMILESNc1n[nH]c(CNC(=O)c2cn(C3CCC(N)CC3)nn2)n1
InChIInChI=1S/C12H19N9O/c13-7-1-3-8(4-2-7)21-6-9(17-20-21)11(22)15-5-10-16-12(14)19-18-10/h6-8H,1-5,13H2,(H,15,22)(H3,14,16,18,19)
InChIKeyJUERQSIGRNHNDZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP-0.65
Rot. Bonds4

About 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 70788678) has the molecular formula C12H19N9O and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID70788678
Molecular FormulaC12H19N9O
Molecular Weight305.35 g/mol
Exact Mass305.17
IUPAC Name1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
SMILESNc1n[nH]c(CNC(=O)c2cn(C3CCC(N)CC3)nn2)n1
InChIInChI=1S/C12H19N9O/c13-7-1-3-8(4-2-7)21-6-9(17-20-21)11(22)15-5-10-16-12(14)19-18-10/h6-8H,1-5,13H2,(H,15,22)(H3,14,16,18,19)
InChIKeyJUERQSIGRNHNDZ-UHFFFAOYSA-N
XLogP-0.65
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide (CID 70788678) is 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide is Nc1n[nH]c(CNC(=O)c2cn(C3CCC(N)CC3)nn2)n1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is JUERQSIGRNHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N9O/c13-7-1-3-8(4-2-7)21-6-9(17-20-21)11(22)15-5-10-16-12(14)19-18-10/h6-8H,1-5,13H2,(H,15,22)(H3,14,16,18,19).
What are the key properties of 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 305.35 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70788678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).