3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole

C18H19N3S — CID 126096377

IUPAC3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-13-21-17(16-11-7-4-8-12-16)19-20-18(21)22-14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyPVDAUTJMLFBGBQ-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.65
Rot. Bonds6

About 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole

3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole (PubChem CID 126096377) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
PubChem CID126096377
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H19N3S/c1-2-13-21-17(16-11-7-4-8-12-16)19-20-18(21)22-14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3
InChIKeyPVDAUTJMLFBGBQ-UHFFFAOYSA-N
XLogP4.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzylsulfanyl-5-phenyl-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-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
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
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 27268275
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole (CID 126096377) is 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole?
The InChIKey is PVDAUTJMLFBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-13-21-17(16-11-7-4-8-12-16)19-20-18(21)22-14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole?
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 126096377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).