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

C12H10ClN5O2S — CID 103115219

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2Cc2ccc(Cl)s2)cn1
InChIInChI=1S/C12H10ClN5O2S/c1-17-5-7(4-14-17)11-10(12(19)20)15-16-18(11)6-8-2-3-9(13)21-8/h2-5H,6H2,1H3,(H,19,20)
InChIKeyUMUISJUCTLXVPA-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.14
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115219) has the molecular formula C12H10ClN5O2S and a molecular weight of 323.77 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115219
Molecular FormulaC12H10ClN5O2S
Molecular Weight323.77 g/mol
Exact Mass323.02
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2Cc2ccc(Cl)s2)cn1
InChIInChI=1S/C12H10ClN5O2S/c1-17-5-7(4-14-17)11-10(12(19)20)15-16-18(11)6-8-2-3-9(13)21-8/h2-5H,6H2,1H3,(H,19,20)
InChIKeyUMUISJUCTLXVPA-UHFFFAOYSA-N
XLogP2.14
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225
methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
CID 103115309
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103115219) is 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2Cc2ccc(Cl)s2)cn1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is UMUISJUCTLXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2S/c1-17-5-7(4-14-17)11-10(12(19)20)15-16-18(11)6-8-2-3-9(13)21-8/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 323.77 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).