1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide

C18H23ClN6O2 — CID 131942753

IUPAC1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(NC(=O)c2cn(C3CCC(N)CC3)nn2)cc1Cl
InChIInChI=1S/C18H23ClN6O2/c1-2-21-17(26)14-8-5-12(9-15(14)19)22-18(27)16-10-25(24-23-16)13-6-3-11(20)4-7-13/h5,8-11,13H,2-4,6-7,20H2,1H3,(H,21,26)(H,22,27)
InChIKeyGEPXXDVTOPZQMB-UHFFFAOYSA-N
MW390.88 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 131942753) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID131942753
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(NC(=O)c2cn(C3CCC(N)CC3)nn2)cc1Cl
InChIInChI=1S/C18H23ClN6O2/c1-2-21-17(26)14-8-5-12(9-15(14)19)22-18(27)16-10-25(24-23-16)13-6-3-11(20)4-7-13/h5,8-11,13H,2-4,6-7,20H2,1H3,(H,21,26)(H,22,27)
InChIKeyGEPXXDVTOPZQMB-UHFFFAOYSA-N
XLogP2.38
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 131942753) is 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide is CCNC(=O)c1ccc(NC(=O)c2cn(C3CCC(N)CC3)nn2)cc1Cl.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is GEPXXDVTOPZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-2-21-17(26)14-8-5-12(9-15(14)19)22-18(27)16-10-25(24-23-16)13-6-3-11(20)4-7-13/h5,8-11,13H,2-4,6-7,20H2,1H3,(H,21,26)(H,22,27).
What are the key properties of 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 390.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 131942753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).