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

C15H13Cl2N5OS — CID 152532478

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C15H13Cl2N5OS/c1-8-7-24-15(18-8)19-14(23)13-9(2)22(21-20-13)6-10-3-4-11(16)12(17)5-10/h3-5,7H,6H2,1-2H3,(H,18,19,23)
InChIKeyYJUUCBLNULZUSW-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.96
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide (PubChem CID 152532478) has the molecular formula C15H13Cl2N5OS and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
PubChem CID152532478
Molecular FormulaC15H13Cl2N5OS
Molecular Weight382.28 g/mol
Exact Mass381.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C15H13Cl2N5OS/c1-8-7-24-15(18-8)19-14(23)13-9(2)22(21-20-13)6-10-3-4-11(16)12(17)5-10/h3-5,7H,6H2,1-2H3,(H,18,19,23)
InChIKeyYJUUCBLNULZUSW-UHFFFAOYSA-N
XLogP3.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 121267657
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42606445
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 42606327
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 90880226
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
CID 59583424
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
CID 135204640
5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673371
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9327444

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide (CID 152532478) is 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide is Cc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The InChIKey is YJUUCBLNULZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5OS/c1-8-7-24-15(18-8)19-14(23)13-9(2)22(21-20-13)6-10-3-4-11(16)12(17)5-10/h3-5,7H,6H2,1-2H3,(H,18,19,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide has a molecular weight of 382.28 g/mol, XLogP of 3.96, 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]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 152532478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).