1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide

C17H17ClN4OS — CID 78818722

IUPAC1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN4OS/c1-11-8-9-24-15(11)10-21(3)17(23)16-19-12(2)22(20-16)14-6-4-13(18)5-7-14/h4-9H,10H2,1-3H3
InChIKeyABTVZMXECXICMH-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78818722) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID78818722
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN4OS/c1-11-8-9-24-15(11)10-21(3)17(23)16-19-12(2)22(20-16)14-6-4-13(18)5-7-14/h4-9H,10H2,1-3H3
InChIKeyABTVZMXECXICMH-UHFFFAOYSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 78818722) is 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide is Cc1ccsc1CN(C)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ABTVZMXECXICMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-11-8-9-24-15(11)10-21(3)17(23)16-19-12(2)22(20-16)14-6-4-13(18)5-7-14/h4-9H,10H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 360.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78818722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).