N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C15H15N5S — CID 16757241

IUPACN-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCc2ccncc2)n[nH]1
InChIInChI=1S/C15H15N5S/c1-11-4-2-3-5-13(11)17-14-18-15(20-19-14)21-10-12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyYVIMUISILVLLLG-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.54
Rot. Bonds5

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

N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757241) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757241
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC NameN-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCc2ccncc2)n[nH]1
InChIInChI=1S/C15H15N5S/c1-11-4-2-3-5-13(11)17-14-18-15(20-19-14)21-10-12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyYVIMUISILVLLLG-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757241) is N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Cc1ccccc1Nc1nc(SCc2ccncc2)n[nH]1.
What is the InChIKey of N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is YVIMUISILVLLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-4-2-3-5-13(11)17-14-18-15(20-19-14)21-10-12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 297.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).