5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine

C14H22N6S — CID 50950395

IUPAC5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCc1cnc(C)nc1NCCSc1nnc(C)n1CC
InChIInChI=1S/C14H22N6S/c1-5-12-9-16-10(3)17-13(12)15-7-8-21-14-19-18-11(4)20(14)6-2/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyNEEMGULZGREKNN-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.47
Rot. Bonds7

About 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine

5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 50950395) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID50950395
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCCc1cnc(C)nc1NCCSc1nnc(C)n1CC
InChIInChI=1S/C14H22N6S/c1-5-12-9-16-10(3)17-13(12)15-7-8-21-14-19-18-11(4)20(14)6-2/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyNEEMGULZGREKNN-UHFFFAOYSA-N
XLogP2.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine (CID 50950395) is 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine is CCc1cnc(C)nc1NCCSc1nnc(C)n1CC.
What is the InChIKey of 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is NEEMGULZGREKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-5-12-9-16-10(3)17-13(12)15-7-8-21-14-19-18-11(4)20(14)6-2/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine?
5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 306.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 50950395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).