3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C10H8ClF3N6S — CID 133420649

IUPAC3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1C(F)(F)F
InChIInChI=1S/C10H8ClF3N6S/c11-5-3-6(17-7(16-5)4-1-2-4)21-9-19-18-8(20(9)15)10(12,13)14/h3-4H,1-2,15H2
InChIKeyLMMKBWWZLXDJQQ-UHFFFAOYSA-N
MW336.73 g/mol
LogP2.48
Rot. Bonds3

About 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133420649) has the molecular formula C10H8ClF3N6S and a molecular weight of 336.73 g/mol. Its IUPAC name is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133420649
Molecular FormulaC10H8ClF3N6S
Molecular Weight336.73 g/mol
Exact Mass336.02
IUPAC Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1C(F)(F)F
InChIInChI=1S/C10H8ClF3N6S/c11-5-3-6(17-7(16-5)4-1-2-4)21-9-19-18-8(20(9)15)10(12,13)14/h3-4H,1-2,15H2
InChIKeyLMMKBWWZLXDJQQ-UHFFFAOYSA-N
XLogP2.48
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133420649) is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1C(F)(F)F.
What is the InChIKey of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is LMMKBWWZLXDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N6S/c11-5-3-6(17-7(16-5)4-1-2-4)21-9-19-18-8(20(9)15)10(12,13)14/h3-4H,1-2,15H2.
What are the key properties of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 336.73 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133420649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).