N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide

C13H17ClN6O — CID 3721737

IUPACN-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide
SMILESCN(C)c1nc(N(C)C)n(C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN6O/c1-18(2)11-16-12(19(3)4)20(17-11)13(21)15-10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,21)
InChIKeyPPYGUYBTBRSWPT-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.14
Rot. Bonds3

About N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide

N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide (PubChem CID 3721737) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide
PubChem CID3721737
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC NameN-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide
SMILESCN(C)c1nc(N(C)C)n(C(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN6O/c1-18(2)11-16-12(19(3)4)20(17-11)13(21)15-10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,21)
InChIKeyPPYGUYBTBRSWPT-UHFFFAOYSA-N
XLogP2.14
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide (CID 3721737) is N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide is CN(C)c1nc(N(C)C)n(C(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide?
The InChIKey is PPYGUYBTBRSWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-18(2)11-16-12(19(3)4)20(17-11)13(21)15-10-7-5-9(14)6-8-10/h5-8H,1-4H3,(H,15,21).
What are the key properties of N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide?
N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 3721737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).