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

C16H10Cl2F3N5O3S — CID 121267666

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1c(C(=O)Nc2nc(C(F)(F)F)c(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2F3N5O3S/c1-6-10(24-25-26(6)5-7-2-3-8(17)9(18)4-7)13(27)23-15-22-12(16(19,20)21)11(30-15)14(28)29/h2-4H,5H2,1H3,(H,28,29)(H,22,23,27)
InChIKeyHQIBNQSIFDOXOC-UHFFFAOYSA-N
MW480.26 g/mol
LogP4.37
Rot. Bonds5

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

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 121267666) has the molecular formula C16H10Cl2F3N5O3S and a molecular weight of 480.26 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID121267666
Molecular FormulaC16H10Cl2F3N5O3S
Molecular Weight480.26 g/mol
Exact Mass478.98
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1c(C(=O)Nc2nc(C(F)(F)F)c(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2F3N5O3S/c1-6-10(24-25-26(6)5-7-2-3-8(17)9(18)4-7)13(27)23-15-22-12(16(19,20)21)11(30-15)14(28)29/h2-4H,5H2,1H3,(H,28,29)(H,22,23,27)
InChIKeyHQIBNQSIFDOXOC-UHFFFAOYSA-N
XLogP4.37
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 54.37
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-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 121267666) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1c(C(=O)Nc2nc(C(F)(F)F)c(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HQIBNQSIFDOXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N5O3S/c1-6-10(24-25-26(6)5-7-2-3-8(17)9(18)4-7)13(27)23-15-22-12(16(19,20)21)11(30-15)14(28)29/h2-4H,5H2,1H3,(H,28,29)(H,22,23,27).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 480.26 g/mol, XLogP of 4.37, 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-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 121267666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).