2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline

C13H18N4S — CID 107644779

IUPAC2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCCn1ncnc1CNc1ccccc1SC
InChIInChI=1S/C13H18N4S/c1-3-8-17-13(15-10-16-17)9-14-11-6-4-5-7-12(11)18-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyNPPPRWVOOCDGTC-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.02
Rot. Bonds6

About 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline

2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 107644779) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID107644779
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCCn1ncnc1CNc1ccccc1SC
InChIInChI=1S/C13H18N4S/c1-3-8-17-13(15-10-16-17)9-14-11-6-4-5-7-12(11)18-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyNPPPRWVOOCDGTC-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]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-butylsulfanyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45883367
1-[(4-Cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-methylsulfanylphenyl)urea
CID 71973176
(1-phenyl-1H-1,2,4-triazol-5-yl)methanamine
CID 86811823
3-(3-cyano-1,2,4-triazol-1-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 25962408
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 56806034
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenesulfonamide
CID 75517794
2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 100665409
2-bromo-6-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 100760400
3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 23575073
1-Methyl-5-[[3-(pentafluoro-lambda6-sulfanyl)anilino]methyl]-1,2,4-triazol-3-amine
CID 145694220
N-[(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 865050
2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 25962067

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline (CID 107644779) is 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline is CCCn1ncnc1CNc1ccccc1SC.
What is the InChIKey of 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is NPPPRWVOOCDGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-8-17-13(15-10-16-17)9-14-11-6-4-5-7-12(11)18-2/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline?
2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 262.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 107644779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).