4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole

C19H20ClN3O2S — CID 55391537

IUPAC4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCCCSc2nncn2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-14-4-5-15(12-18(14)20)23-13-21-22-19(23)26-11-3-10-25-17-8-6-16(24-2)7-9-17/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQQAUEUAKMUSYFQ-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.80
Rot. Bonds8

About 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole

4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole (PubChem CID 55391537) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
PubChem CID55391537
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCCCSc2nncn2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-14-4-5-15(12-18(14)20)23-13-21-22-19(23)26-11-3-10-25-17-8-6-16(24-2)7-9-17/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQQAUEUAKMUSYFQ-UHFFFAOYSA-N
XLogP4.80
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole 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

5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17466158
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55604520
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645426
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 24663674
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 46528733

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole (CID 55391537) is 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole is COc1ccc(OCCCSc2nncn2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole?
The InChIKey is QQAUEUAKMUSYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-14-4-5-15(12-18(14)20)23-13-21-22-19(23)26-11-3-10-25-17-8-6-16(24-2)7-9-17/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole?
4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole has a molecular weight of 389.91 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 55391537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).