2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C21H15ClN6S — CID 1242300

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H15ClN6S/c22-15-5-7-16(8-6-15)28-20(14-9-11-23-12-10-14)26-27-21(28)29-13-19-24-17-3-1-2-4-18(17)25-19/h1-12H,13H2,(H,24,25)
InChIKeyVUPGNLRMBKGLDC-UHFFFAOYSA-N
MW418.91 g/mol
LogP5.15
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 1242300) has the molecular formula C21H15ClN6S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID1242300
Molecular FormulaC21H15ClN6S
Molecular Weight418.91 g/mol
Exact Mass418.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C21H15ClN6S/c22-15-5-7-16(8-6-15)28-20(14-9-11-23-12-10-14)26-27-21(28)29-13-19-24-17-3-1-2-4-18(17)25-19/h1-12H,13H2,(H,24,25)
InChIKeyVUPGNLRMBKGLDC-UHFFFAOYSA-N
XLogP5.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 1242300) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is VUPGNLRMBKGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6S/c22-15-5-7-16(8-6-15)28-20(14-9-11-23-12-10-14)26-27-21(28)29-13-19-24-17-3-1-2-4-18(17)25-19/h1-12H,13H2,(H,24,25).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 418.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 1242300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).