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

C21H16ClN5OS — CID 667188

IUPAC2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIInChI=1S/C21H16ClN5OS/c22-15-6-3-5-14(11-15)20-25-26-21(27(20)12-16-7-4-10-28-16)29-13-19-23-17-8-1-2-9-18(17)24-19/h1-11H,12-13H2,(H,23,24)
InChIKeyCFGNRLRSPNPFQP-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.41
Rot. Bonds6

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

2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 667188) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID667188
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESClc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIInChI=1S/C21H16ClN5OS/c22-15-6-3-5-14(11-15)20-25-26-21(27(20)12-16-7-4-10-28-16)29-13-19-23-17-8-1-2-9-18(17)24-19/h1-11H,12-13H2,(H,23,24)
InChIKeyCFGNRLRSPNPFQP-UHFFFAOYSA-N
XLogP5.41
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 667188) is 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Clc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is CFGNRLRSPNPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c22-15-6-3-5-14(11-15)20-25-26-21(27(20)12-16-7-4-10-28-16)29-13-19-23-17-8-1-2-9-18(17)24-19/h1-11H,12-13H2,(H,23,24).
What are the key properties of 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 421.91 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 667188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).