N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline

C13H18N4S — CID 113373299

IUPACN-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCCSCCCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4S/c1-2-18-8-4-7-14-12-5-3-6-13(9-12)17-10-15-16-11-17/h3,5-6,9-11,14H,2,4,7-8H2,1H3
InChIKeyWTOKARDSSJFSIQ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.82
Rot. Bonds7

About N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline

N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 113373299) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID113373299
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCCSCCCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4S/c1-2-18-8-4-7-14-12-5-3-6-13(9-12)17-10-15-16-11-17/h3,5-6,9-11,14H,2,4,7-8H2,1H3
InChIKeyWTOKARDSSJFSIQ-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-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 106675190
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 102868485
N-(cyclopropylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692027
N-(3-ethylsulfanylpropyl)-3-(1,3-thiazol-2-yl)aniline
CID 113373272
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
1-cyclohexyl-1-(2-ethylsulfanylethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 74246190
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
N-[(1-ethylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103818746
N-[(1-propylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 66411725

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline (CID 113373299) is N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline is CCSCCCNc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is WTOKARDSSJFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-2-18-8-4-7-14-12-5-3-6-13(9-12)17-10-15-16-11-17/h3,5-6,9-11,14H,2,4,7-8H2,1H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline?
N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-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-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 113373299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).