3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole

C21H22ClN3OS — CID 17383763

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-25-20(16-9-11-19(12-10-16)26-18-7-2-3-8-18)23-24-21(25)27-14-15-5-4-6-17(22)13-15/h4-6,9-13,18H,2-3,7-8,14H2,1H3
InChIKeyKLLMBBHYMZMRCV-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.75
Rot. Bonds6

About 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 17383763) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID17383763
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-25-20(16-9-11-19(12-10-16)26-18-7-2-3-8-18)23-24-21(25)27-14-15-5-4-6-17(22)13-15/h4-6,9-13,18H,2-3,7-8,14H2,1H3
InChIKeyKLLMBBHYMZMRCV-UHFFFAOYSA-N
XLogP5.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-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

3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17380677
4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19642158
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
N-cyclopentyl-2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307400
2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19642128
2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17307388
2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19642156
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17307613
2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 67070465
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642293

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole (CID 17383763) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is KLLMBBHYMZMRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-25-20(16-9-11-19(12-10-16)26-18-7-2-3-8-18)23-24-21(25)27-14-15-5-4-6-17(22)13-15/h4-6,9-13,18H,2-3,7-8,14H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 399.95 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17383763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).