5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine

C9H11FN6S — CID 80884251

IUPAC5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C9H11FN6S/c1-2-3-11-8-12-4-6(10)7(15-8)17-9-13-5-14-16-9/h4-5H,2-3H2,1H3,(H,11,12,15)(H,13,14,16)
InChIKeyYHQCDTWUPWAOJH-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds5

About 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine

5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (PubChem CID 80884251) has the molecular formula C9H11FN6S and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
PubChem CID80884251
Molecular FormulaC9H11FN6S
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC Name5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2ncn[nH]2)n1
InChIInChI=1S/C9H11FN6S/c1-2-3-11-8-12-4-6(10)7(15-8)17-9-13-5-14-16-9/h4-5H,2-3H2,1H3,(H,11,12,15)(H,13,14,16)
InChIKeyYHQCDTWUPWAOJH-UHFFFAOYSA-N
XLogP1.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine (CID 80884251) is 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is CCCNc1ncc(F)c(Sc2ncn[nH]2)n1.
What is the InChIKey of 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is YHQCDTWUPWAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6S/c1-2-3-11-8-12-4-6(10)7(15-8)17-9-13-5-14-16-9/h4-5H,2-3H2,1H3,(H,11,12,15)(H,13,14,16).
What are the key properties of 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine?
5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 254.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-propyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80884251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).