6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine

C13H12N6S — CID 115915971

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine
SMILESCn1cnnc1Sc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C13H12N6S/c1-19-8-15-18-13(19)20-11-7-10(14)16-12(17-11)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16,17)
InChIKeyTZVQERLCGAFREC-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.01
Rot. Bonds3

About 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine

6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine (PubChem CID 115915971) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine
PubChem CID115915971
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine
SMILESCn1cnnc1Sc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C13H12N6S/c1-19-8-15-18-13(19)20-11-7-10(14)16-12(17-11)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16,17)
InChIKeyTZVQERLCGAFREC-UHFFFAOYSA-N
XLogP2.01
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine (CID 115915971) is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine is Cn1cnnc1Sc1cc(N)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine?
The InChIKey is TZVQERLCGAFREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-19-8-15-18-13(19)20-11-7-10(14)16-12(17-11)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16,17).
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine?
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine has a molecular weight of 284.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 115915971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).