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

C14H13N5S — CID 43729212

IUPACN-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cc(CNc2ccc(Sc3ncn[nH]3)cc2)ccn1
InChIInChI=1S/C14H13N5S/c1-3-13(20-14-17-10-18-19-14)4-2-12(1)16-9-11-5-7-15-8-6-11/h1-8,10,16H,9H2,(H,17,18,19)
InChIKeyWTOMECJMUOHRMU-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.96
Rot. Bonds5

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

N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729212) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729212
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC NameN-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cc(CNc2ccc(Sc3ncn[nH]3)cc2)ccn1
InChIInChI=1S/C14H13N5S/c1-3-13(20-14-17-10-18-19-14)4-2-12(1)16-9-11-5-7-15-8-6-11/h1-8,10,16H,9H2,(H,17,18,19)
InChIKeyWTOMECJMUOHRMU-UHFFFAOYSA-N
XLogP2.96
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.96
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-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]pyridine
CID 702852
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
4-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 884767
5-{[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-4H-1,2,4-triazol-3-ylamine
CID 1211430
2-pyridinyl [5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]methyl sulfide
CID 1473663
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

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729212) is N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is c1cc(CNc2ccc(Sc3ncn[nH]3)cc2)ccn1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is WTOMECJMUOHRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-3-13(20-14-17-10-18-19-14)4-2-12(1)16-9-11-5-7-15-8-6-11/h1-8,10,16H,9H2,(H,17,18,19).
What are the key properties of N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 283.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).