2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

C10H14F2N4O2S — CID 104857968

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESO=C(CSc1nncn1C1CC1)NCC(F)(F)CO
InChIInChI=1S/C10H14F2N4O2S/c11-10(12,5-17)4-13-8(18)3-19-9-15-14-6-16(9)7-1-2-7/h6-7,17H,1-5H2,(H,13,18)
InChIKeyFTVNYHQMNKGNER-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.45
Rot. Bonds7

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (PubChem CID 104857968) has the molecular formula C10H14F2N4O2S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
PubChem CID104857968
Molecular FormulaC10H14F2N4O2S
Molecular Weight292.31 g/mol
Exact Mass292.08
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESO=C(CSc1nncn1C1CC1)NCC(F)(F)CO
InChIInChI=1S/C10H14F2N4O2S/c11-10(12,5-17)4-13-8(18)3-19-9-15-14-6-16(9)7-1-2-7/h6-7,17H,1-5H2,(H,13,18)
InChIKeyFTVNYHQMNKGNER-UHFFFAOYSA-N
XLogP0.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 38668515
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 41594101
2,2,2-trifluoroethyl N-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 53554971
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78759418
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 78759525
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide
CID 81343774
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726132
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726320
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769789
N-(3,3-difluoro-2-hydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 103770373
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103915488
N-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103915595

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (CID 104857968) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is O=C(CSc1nncn1C1CC1)NCC(F)(F)CO.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The InChIKey is FTVNYHQMNKGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O2S/c11-10(12,5-17)4-13-8(18)3-19-9-15-14-6-16(9)7-1-2-7/h6-7,17H,1-5H2,(H,13,18).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide has a molecular weight of 292.31 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is sourced from PubChem (CID 104857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).