2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C9H12F3N5O2S — CID 103726137

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(CSc1nnnn1C1CC1)NCC(O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O2S/c10-9(11,12)6(18)3-13-7(19)4-20-8-14-15-16-17(8)5-1-2-5/h5-6,18H,1-4H2,(H,13,19)
InChIKeyUHQRZKQKRAFQON-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.14
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103726137) has the molecular formula C9H12F3N5O2S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103726137
Molecular FormulaC9H12F3N5O2S
Molecular Weight311.29 g/mol
Exact Mass311.07
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(CSc1nnnn1C1CC1)NCC(O)C(F)(F)F
InChIInChI=1S/C9H12F3N5O2S/c10-9(11,12)6(18)3-13-7(19)4-20-8-14-15-16-17(8)5-1-2-5/h5-6,18H,1-4H2,(H,13,19)
InChIKeyUHQRZKQKRAFQON-UHFFFAOYSA-N
XLogP0.14
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 17511596
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25566533
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 25566541
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26389074
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 37511893
2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65932407
2-[1-[2-(cyclopropylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65933114
3-[1-[2-(Cyclopropylamino)ethyl]tetrazol-5-yl]sulfanyl-1,1,1-trifluoropropan-2-ol
CID 65933703
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
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769795

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103726137) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is O=C(CSc1nnnn1C1CC1)NCC(O)C(F)(F)F.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is UHQRZKQKRAFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2S/c10-9(11,12)6(18)3-13-7(19)4-20-8-14-15-16-17(8)5-1-2-5/h5-6,18H,1-4H2,(H,13,19).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 311.29 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103726137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).