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

C16H16N4S — CID 839696

IUPAC4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C16H16N4S/c1-20-15(13-7-9-14(17)10-8-13)18-19-16(20)21-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3
InChIKeyBFIDNFJAYQPVIQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.36
Rot. Bonds4

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

4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 839696) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID839696
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C16H16N4S/c1-20-15(13-7-9-14(17)10-8-13)18-19-16(20)21-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3
InChIKeyBFIDNFJAYQPVIQ-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2612925
4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
CID 663158
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
5-(hexylthio)-N-methyl-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11327297
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
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline (CID 839696) is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline is Cn1c(SCc2ccccc2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is BFIDNFJAYQPVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-20-15(13-7-9-14(17)10-8-13)18-19-16(20)21-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3.
What are the key properties of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline?
4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 296.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 839696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).