1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid

C14H10ClN3O2S — CID 102642580

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)s2)c1-c1ccccc1
InChIInChI=1S/C14H10ClN3O2S/c15-11-7-6-10(21-11)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyFKBSWWLCRDGLKD-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.41
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid (PubChem CID 102642580) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
PubChem CID102642580
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)s2)c1-c1ccccc1
InChIInChI=1S/C14H10ClN3O2S/c15-11-7-6-10(21-11)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyFKBSWWLCRDGLKD-UHFFFAOYSA-N
XLogP3.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
CID 102642545
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644206
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid (CID 102642580) is 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Cl)s2)c1-c1ccccc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The InChIKey is FKBSWWLCRDGLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-11-7-6-10(21-11)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 102642580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).