1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride

C25H23ClN6O2S — CID 6602956

IUPAC1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl
InChIInChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H
InChIKeyLVBIULKBRHXXAC-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.42
Rot. Bonds7

About 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride

1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 6602956) has the molecular formula C25H23ClN6O2S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID6602956
Molecular FormulaC25H23ClN6O2S
Molecular Weight507.02 g/mol
Exact Mass506.13
IUPAC Name1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl
InChIInChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H
InChIKeyLVBIULKBRHXXAC-UHFFFAOYSA-N
XLogP5.42
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride (CID 6602956) is 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride is CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is LVBIULKBRHXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride?
1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 507.02 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 6602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).