1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide

C15H23N7OS — CID 70747013

IUPAC1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide
SMILESNc1nc(CCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cs1
InChIInChI=1S/C15H23N7OS/c16-10-3-5-12(6-4-10)22-8-13(20-21-22)14(23)18-7-1-2-11-9-24-15(17)19-11/h8-10,12H,1-7,16H2,(H2,17,19)(H,18,23)
InChIKeyHTLUHJBPENTOJW-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.12
Rot. Bonds6

About 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide

1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide (PubChem CID 70747013) has the molecular formula C15H23N7OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide
PubChem CID70747013
Molecular FormulaC15H23N7OS
Molecular Weight349.46 g/mol
Exact Mass349.17
IUPAC Name1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide
SMILESNc1nc(CCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cs1
InChIInChI=1S/C15H23N7OS/c16-10-3-5-12(6-4-10)22-8-13(20-21-22)14(23)18-7-1-2-11-9-24-15(17)19-11/h8-10,12H,1-7,16H2,(H2,17,19)(H,18,23)
InChIKeyHTLUHJBPENTOJW-UHFFFAOYSA-N
XLogP1.12
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide (CID 70747013) is 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide is Nc1nc(CCCNC(=O)c2cn(C3CCC(N)CC3)nn2)cs1.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide?
The InChIKey is HTLUHJBPENTOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7OS/c16-10-3-5-12(6-4-10)22-8-13(20-21-22)14(23)18-7-1-2-11-9-24-15(17)19-11/h8-10,12H,1-7,16H2,(H2,17,19)(H,18,23).
What are the key properties of 1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide?
1-(4-aminocyclohexyl)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.12, 6 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-(2-amino-1,3-thiazol-4-yl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 70747013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).