1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C11H10N6O2S — CID 102645388

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCn1cnnc1Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C11H10N6O2S/c1-16-6-12-13-8(16)5-17-10(7-3-2-4-20-7)9(11(18)19)14-15-17/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyZNJPVVPKRIURAN-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.88
Rot. Bonds4

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645388) has the molecular formula C11H10N6O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645388
Molecular FormulaC11H10N6O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCn1cnnc1Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C11H10N6O2S/c1-16-6-12-13-8(16)5-17-10(7-3-2-4-20-7)9(11(18)19)14-15-17/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyZNJPVVPKRIURAN-UHFFFAOYSA-N
XLogP0.88
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645388) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is Cn1cnnc1Cn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is ZNJPVVPKRIURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2S/c1-16-6-12-13-8(16)5-17-10(7-3-2-4-20-7)9(11(18)19)14-15-17/h2-4,6H,5H2,1H3,(H,18,19).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).