N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline

C13H18N4S — CID 103087546

IUPACN-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCSCCCCNc1ccccc1-n1cncn1
InChIInChI=1S/C13H18N4S/c1-18-9-5-4-8-15-12-6-2-3-7-13(12)17-11-14-10-16-17/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3
InChIKeyANTLAWQXSLTOBY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.82
Rot. Bonds7

About N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline

N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 103087546) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID103087546
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCSCCCCNc1ccccc1-n1cncn1
InChIInChI=1S/C13H18N4S/c1-18-9-5-4-8-15-12-6-2-3-7-13(12)17-11-14-10-16-17/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3
InChIKeyANTLAWQXSLTOBY-UHFFFAOYSA-N
XLogP2.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-2-(1,2,4-triazol-1-yl)aniline
CID 43711465
N-(3-methylsulfanylpropyl)-2-(tetrazol-1-yl)aniline
CID 43702070
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
6-methyl-2-[[2-(1,2,4-triazol-1-yl)anilino]methyl]pyridin-3-ol
CID 79156738
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784440
1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
CID 103087296
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62749408
N-[(1-methylimidazol-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62357772
N-(3-methylsulfanylpropyl)-2-piperidin-1-ylaniline
CID 28547630

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline (CID 103087546) is N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline is CSCCCCNc1ccccc1-n1cncn1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ANTLAWQXSLTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-18-9-5-4-8-15-12-6-2-3-7-13(12)17-11-14-10-16-17/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline?
N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 262.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 103087546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).