2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C9H11F3N6O2S — CID 26389074

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CSc1nnnn1C1CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N6O2S/c10-9(11,12)4-13-7(20)14-6(19)3-21-8-15-16-17-18(8)5-1-2-5/h5H,1-4H2,(H2,13,14,19,20)
InChIKeyHLBGSRZNAQPWHW-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.49
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 26389074) has the molecular formula C9H11F3N6O2S and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID26389074
Molecular FormulaC9H11F3N6O2S
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(CSc1nnnn1C1CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N6O2S/c10-9(11,12)4-13-7(20)14-6(19)3-21-8-15-16-17-18(8)5-1-2-5/h5H,1-4H2,(H2,13,14,19,20)
InChIKeyHLBGSRZNAQPWHW-UHFFFAOYSA-N
XLogP0.49
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 26389074) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(CSc1nnnn1C1CC1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is HLBGSRZNAQPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O2S/c10-9(11,12)4-13-7(20)14-6(19)3-21-8-15-16-17-18(8)5-1-2-5/h5H,1-4H2,(H2,13,14,19,20).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 324.29 g/mol, XLogP of 0.49, 5 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-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 26389074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).