3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole

C18H19N3S2 — CID 19717830

IUPAC3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2C)nnc1-c1csc(C)c1
InChIInChI=1S/C18H19N3S2/c1-4-9-21-17(16-10-14(3)22-12-16)19-20-18(21)23-11-15-8-6-5-7-13(15)2/h4-8,10,12H,1,9,11H2,2-3H3
InChIKeyCZXOIGLZKZYZMO-UHFFFAOYSA-N
MW341.51 g/mol
LogP5.10
Rot. Bonds6

About 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole

3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19717830) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19717830
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2C)nnc1-c1csc(C)c1
InChIInChI=1S/C18H19N3S2/c1-4-9-21-17(16-10-14(3)22-12-16)19-20-18(21)23-11-15-8-6-5-7-13(15)2/h4-8,10,12H,1,9,11H2,2-3H3
InChIKeyCZXOIGLZKZYZMO-UHFFFAOYSA-N
XLogP5.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-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-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19718704
3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719457
N-(2-fluorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378313
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921
2-[[5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19717900
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
N-(3-chloro-2-methylphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717901
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 19717830) is 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccccc2C)nnc1-c1csc(C)c1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is CZXOIGLZKZYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-4-9-21-17(16-10-14(3)22-12-16)19-20-18(21)23-11-15-8-6-5-7-13(15)2/h4-8,10,12H,1,9,11H2,2-3H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 341.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19717830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).