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

C14H13N5S — CID 43729208

IUPACN-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cncc(CNc2ccc(Sc3ncn[nH]3)cc2)c1
InChIInChI=1S/C14H13N5S/c1-2-11(8-15-7-1)9-16-12-3-5-13(6-4-12)20-14-17-10-18-19-14/h1-8,10,16H,9H2,(H,17,18,19)
InChIKeyQUCGEPWFLWZUJI-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.96
Rot. Bonds5

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

N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729208) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729208
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC NameN-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cncc(CNc2ccc(Sc3ncn[nH]3)cc2)c1
InChIInChI=1S/C14H13N5S/c1-2-11(8-15-7-1)9-16-12-3-5-13(6-4-12)20-14-17-10-18-19-14/h1-8,10,16H,9H2,(H,17,18,19)
InChIKeyQUCGEPWFLWZUJI-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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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729208) is N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is c1cncc(CNc2ccc(Sc3ncn[nH]3)cc2)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is QUCGEPWFLWZUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-2-11(8-15-7-1)9-16-12-3-5-13(6-4-12)20-14-17-10-18-19-14/h1-8,10,16H,9H2,(H,17,18,19).
What are the key properties of N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(pyridin-3-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-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).