N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine

C13H12N6S — CID 16756163

IUPACN-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESc1cncc(Nc2nc(SCc3ccncc3)n[nH]2)c1
InChIInChI=1S/C13H12N6S/c1-2-11(8-15-5-1)16-12-17-13(19-18-12)20-9-10-3-6-14-7-4-10/h1-8H,9H2,(H2,16,17,18,19)
InChIKeySQQSUMIEMWCUGN-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.63
Rot. Bonds5

About N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine

N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine (PubChem CID 16756163) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
PubChem CID16756163
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC NameN-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESc1cncc(Nc2nc(SCc3ccncc3)n[nH]2)c1
InChIInChI=1S/C13H12N6S/c1-2-11(8-15-5-1)16-12-17-13(19-18-12)20-9-10-3-6-14-7-4-10/h1-8H,9H2,(H2,16,17,18,19)
InChIKeySQQSUMIEMWCUGN-UHFFFAOYSA-N
XLogP2.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The IUPAC name of N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine (CID 16756163) is N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine is c1cncc(Nc2nc(SCc3ccncc3)n[nH]2)c1.
What is the InChIKey of N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The InChIKey is SQQSUMIEMWCUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-2-11(8-15-5-1)16-12-17-13(19-18-12)20-9-10-3-6-14-7-4-10/h1-8H,9H2,(H2,16,17,18,19).
What are the key properties of N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine has a molecular weight of 284.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 16756163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).