3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole

C19H22ClN3S2 — CID 19720388

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C19H22ClN3S2/c1-4-9-23-18(15-10-17(13(2)3)24-12-15)21-22-19(23)25-11-14-5-7-16(20)8-6-14/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyUJCQDOIBCNYEBW-UHFFFAOYSA-N
MW391.99 g/mol
LogP6.49
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole (PubChem CID 19720388) has the molecular formula C19H22ClN3S2 and a molecular weight of 391.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
PubChem CID19720388
Molecular FormulaC19H22ClN3S2
Molecular Weight391.99 g/mol
Exact Mass391.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc(C(C)C)c1
InChIInChI=1S/C19H22ClN3S2/c1-4-9-23-18(15-10-17(13(2)3)24-12-15)21-22-19(23)25-11-14-5-7-16(20)8-6-14/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyUJCQDOIBCNYEBW-UHFFFAOYSA-N
XLogP6.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.99
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-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-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
CID 19719930
N-(3,4-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720459
N-(2,3-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720455
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
7-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19720513
N-(3,5-dimethylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720466
N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720366
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
N-(2-methoxyphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720473
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole (CID 19720388) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc(C(C)C)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The InChIKey is UJCQDOIBCNYEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S2/c1-4-9-23-18(15-10-17(13(2)3)24-12-15)21-22-19(23)25-11-14-5-7-16(20)8-6-14/h5-8,10,12-13H,4,9,11H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole has a molecular weight of 391.99 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19720388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).