1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide

C16H15Cl2N5OS — CID 42606095

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C
InChIInChI=1S/C16H15Cl2N5OS/c1-8-10(3)25-16(19-8)20-15(24)14-9(2)23(22-21-14)7-11-4-5-12(17)13(18)6-11/h4-6H,7H2,1-3H3,(H,19,20,24)
InChIKeyYDJAIVRSKTVJIZ-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.27
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide (PubChem CID 42606095) has the molecular formula C16H15Cl2N5OS and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
PubChem CID42606095
Molecular FormulaC16H15Cl2N5OS
Molecular Weight396.30 g/mol
Exact Mass395.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C
InChIInChI=1S/C16H15Cl2N5OS/c1-8-10(3)25-16(19-8)20-15(24)14-9(2)23(22-21-14)7-11-4-5-12(17)13(18)6-11/h4-6H,7H2,1-3H3,(H,19,20,24)
InChIKeyYDJAIVRSKTVJIZ-UHFFFAOYSA-N
XLogP4.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide (CID 42606095) is 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide is Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is YDJAIVRSKTVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5OS/c1-8-10(3)25-16(19-8)20-15(24)14-9(2)23(22-21-14)7-11-4-5-12(17)13(18)6-11/h4-6H,7H2,1-3H3,(H,19,20,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 396.30 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42606095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).