4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline

C18H18N4S — CID 11324736

IUPAC4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C18H18N4S/c1-2-12-22-17(15-8-10-16(19)11-9-15)20-21-18(22)23-13-14-6-4-3-5-7-14/h2-11H,1,12-13,19H2
InChIKeyCPKFKIQPYGZUTH-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.01
Rot. Bonds6

About 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline

4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline (PubChem CID 11324736) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline
PubChem CID11324736
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C18H18N4S/c1-2-12-22-17(15-8-10-16(19)11-9-15)20-21-18(22)23-13-14-6-4-3-5-7-14/h2-11H,1,12-13,19H2
InChIKeyCPKFKIQPYGZUTH-UHFFFAOYSA-N
XLogP4.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline 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

2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]amine
CID 3949394
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
3-(4-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137640451
3-(2-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573420
CID 142573438
CID 142573438
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 651828
N-[4-(5-Cyanomethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 653981
N-[4-(dimethylamino)phenyl]-2-{[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665253
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline (CID 11324736) is 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline is C=CCn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is CPKFKIQPYGZUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-2-12-22-17(15-8-10-16(19)11-9-15)20-21-18(22)23-13-14-6-4-3-5-7-14/h2-11H,1,12-13,19H2.
What are the key properties of 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline?
4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 322.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 11324736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).