5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole

C15H18ClN5OS — CID 87018067

IUPAC5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
SMILESCOCCCn1cnnc1SCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C15H18ClN5OS/c1-20-13-5-4-11(16)8-12(13)18-14(20)9-23-15-19-17-10-21(15)6-3-7-22-2/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyPBRHUGPBOLWDLP-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.15
Rot. Bonds7

About 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole

5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole (PubChem CID 87018067) has the molecular formula C15H18ClN5OS and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
PubChem CID87018067
Molecular FormulaC15H18ClN5OS
Molecular Weight351.86 g/mol
Exact Mass351.09
IUPAC Name5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
SMILESCOCCCn1cnnc1SCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C15H18ClN5OS/c1-20-13-5-4-11(16)8-12(13)18-14(20)9-23-15-19-17-10-21(15)6-3-7-22-2/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyPBRHUGPBOLWDLP-UHFFFAOYSA-N
XLogP3.15
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
5-chloro-1-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 87018548
5-chloro-1-(3-methoxypropyl)benzimidazole
CID 46308557
3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 86914585
N-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 78899266
3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095224
2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47045896
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78832437
3-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 78900982
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole?
The IUPAC name of 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole (CID 87018067) is 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole.
What is the SMILES notation for 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole?
The canonical SMILES for 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole is COCCCn1cnnc1SCc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole?
The InChIKey is PBRHUGPBOLWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5OS/c1-20-13-5-4-11(16)8-12(13)18-14(20)9-23-15-19-17-10-21(15)6-3-7-22-2/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole?
5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole has a molecular weight of 351.86 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole is sourced from PubChem (CID 87018067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).