2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid

C13H14N6O2S — CID 2123444

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18)
InChIKeyIUAXNJRDRINNMZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.75
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 2123444) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID2123444
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18)
InChIKeyIUAXNJRDRINNMZ-UHFFFAOYSA-N
XLogP1.75
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid (CID 2123444) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is IUAXNJRDRINNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 2123444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).