N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C15H15N5S — CID 43729242

IUPACN-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)c1cccnc1
InChIInChI=1S/C15H15N5S/c1-11(12-3-2-8-16-9-12)19-13-4-6-14(7-5-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20)
InChIKeyHWEZETXGEOLKGF-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.52
Rot. Bonds5

About N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729242) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729242
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC NameN-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)c1cccnc1
InChIInChI=1S/C15H15N5S/c1-11(12-3-2-8-16-9-12)19-13-4-6-14(7-5-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20)
InChIKeyHWEZETXGEOLKGF-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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Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729242) is N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CC(Nc1ccc(Sc2ncn[nH]2)cc1)c1cccnc1.
What is the InChIKey of N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is HWEZETXGEOLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11(12-3-2-8-16-9-12)19-13-4-6-14(7-5-13)21-15-17-10-18-20-15/h2-11,19H,1H3,(H,17,18,20).
What are the key properties of N-(1-pyridin-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(1-pyridin-3-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-3-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).