2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C10H13F3N4OS — CID 18170035

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4OS/c1-5(8(18)14-4-10(11,12)13)19-9-15-7(16-17-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyPICQMPDHSQSKNL-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.84
Rot. Bonds5

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 18170035) has the molecular formula C10H13F3N4OS and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID18170035
Molecular FormulaC10H13F3N4OS
Molecular Weight294.30 g/mol
Exact Mass294.08
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4OS/c1-5(8(18)14-4-10(11,12)13)19-9-15-7(16-17-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyPICQMPDHSQSKNL-UHFFFAOYSA-N
XLogP1.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 18170035) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1n[nH]c(C2CC2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PICQMPDHSQSKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4OS/c1-5(8(18)14-4-10(11,12)13)19-9-15-7(16-17-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 294.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 18170035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).