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

C17H21N9O — CID 70786329

IUPAC1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
SMILESNC1CCC(n2cc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H21N9O/c18-12-1-3-13(4-2-12)26-10-14(22-25-26)17(27)20-9-15-21-16(24-23-15)11-5-7-19-8-6-11/h5-8,10,12-13H,1-4,9,18H2,(H,20,27)(H,21,23,24)
InChIKeyXZQXEOBCTIJNIS-UHFFFAOYSA-N
MW367.42 g/mol
LogP0.83
Rot. Bonds5

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

1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 70786329) has the molecular formula C17H21N9O and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID70786329
Molecular FormulaC17H21N9O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
SMILESNC1CCC(n2cc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H21N9O/c18-12-1-3-13(4-2-12)26-10-14(22-25-26)17(27)20-9-15-21-16(24-23-15)11-5-7-19-8-6-11/h5-8,10,12-13H,1-4,9,18H2,(H,20,27)(H,21,23,24)
InChIKeyXZQXEOBCTIJNIS-UHFFFAOYSA-N
XLogP0.83
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide (CID 70786329) is 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide is NC1CCC(n2cc(C(=O)NCc3nc(-c4ccncc4)n[nH]3)nn2)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is XZQXEOBCTIJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O/c18-12-1-3-13(4-2-12)26-10-14(22-25-26)17(27)20-9-15-21-16(24-23-15)11-5-7-19-8-6-11/h5-8,10,12-13H,1-4,9,18H2,(H,20,27)(H,21,23,24).
What are the key properties of 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70786329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).