2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H13Cl2N5O3S — CID 42606209

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)O
InChIInChI=1S/C16H13Cl2N5O3S/c1-7-13(15(25)26)27-16(19-7)20-14(24)12-8(2)23(22-21-12)6-9-3-4-10(17)11(18)5-9/h3-5H,6H2,1-2H3,(H,25,26)(H,19,20,24)
InChIKeyXVFIROIXHGVGBJ-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.66
Rot. Bonds5

About 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 42606209) has the molecular formula C16H13Cl2N5O3S and a molecular weight of 426.29 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID42606209
Molecular FormulaC16H13Cl2N5O3S
Molecular Weight426.29 g/mol
Exact Mass425.01
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)O
InChIInChI=1S/C16H13Cl2N5O3S/c1-7-13(15(25)26)27-16(19-7)20-14(24)12-8(2)23(22-21-12)6-9-3-4-10(17)11(18)5-9/h3-5H,6H2,1-2H3,(H,25,26)(H,19,20,24)
InChIKeyXVFIROIXHGVGBJ-UHFFFAOYSA-N
XLogP3.66
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 42606209) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C(=O)O.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XVFIROIXHGVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3S/c1-7-13(15(25)26)27-16(19-7)20-14(24)12-8(2)23(22-21-12)6-9-3-4-10(17)11(18)5-9/h3-5H,6H2,1-2H3,(H,25,26)(H,19,20,24).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 426.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 42606209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).