N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C15H15N5S — CID 43729241

IUPACN-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)c1ccncc1
InChIInChI=1S/C15H15N5S/c1-11(12-6-8-16-9-7-12)19-13-2-4-14(5-3-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20)
InChIKeyDCXLLFVPUJHIBX-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.52
Rot. Bonds5

About N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729241) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729241
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC NameN-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)c1ccncc1
InChIInChI=1S/C15H15N5S/c1-11(12-6-8-16-9-7-12)19-13-2-4-14(5-3-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20)
InChIKeyDCXLLFVPUJHIBX-UHFFFAOYSA-N
XLogP3.52
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridin-3-amine
CID 9795779
N-(4-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9796249
N-(4-methylphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9817701
N-(2-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757241
2-methyl-4-(5-(2-(methylthio)pyridin-4-yl)-1H-1,2,4-triazol-3-yl)pyridine
CID 46882288
Pyridine, 4-(3-(2-pyridylmercapto)-5-(4H-1,2,4-triazolyl))-
CID 199044
Pyridine, 2-((1H-1,2,4-triazol-3-yl)thio)-, hydrobromide
CID 11971497
Pyridine, 2-((5-phenyl-1H-1,2,4-triazol-3-yl)thio)-, hydrobromide
CID 11971501
2-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(trifluoromethyl)pyridine
CID 172437701
3-(1H-1,2,4-triazol-3-ylsulfanylmethyl)pyridine
CID 3012534
4-(1H-1,2,4-triazol-3-ylsulfanylmethyl)pyridine
CID 3012535
Pyridine, 2-(1H-1,2,4-triazol-3-ylthio)-
CID 11971498

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729241) is N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CC(Nc1ccc(Sc2ncn[nH]2)cc1)c1ccncc1.
What is the InChIKey of N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is DCXLLFVPUJHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11(12-6-8-16-9-7-12)19-13-2-4-14(5-3-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20).
What are the key properties of N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 297.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-4-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).