(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C8H11F3N6O2S — CID 32709495

IUPAC(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@H](Sc1nnnn1C)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N6O2S/c1-4(20-7-14-15-16-17(7)2)5(18)13-6(19)12-3-8(9,10)11/h4H,3H2,1-2H3,(H2,12,13,18,19)/t4-/m0/s1
InChIKeyOLFKFQRSLAOZAX-BYPYZUCNSA-N
MW312.28 g/mol
LogP0.08
Rot. Bonds4

About (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 32709495) has the molecular formula C8H11F3N6O2S and a molecular weight of 312.28 g/mol. Its IUPAC name is (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID32709495
Molecular FormulaC8H11F3N6O2S
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@H](Sc1nnnn1C)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H11F3N6O2S/c1-4(20-7-14-15-16-17(7)2)5(18)13-6(19)12-3-8(9,10)11/h4H,3H2,1-2H3,(H2,12,13,18,19)/t4-/m0/s1
InChIKeyOLFKFQRSLAOZAX-BYPYZUCNSA-N
XLogP0.08
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(2-fluorophenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 32709626
(2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 33227309
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62577490
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204
N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923555
(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 95326613
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78761412
(2R)-N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2080305
2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 122141662
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8804398
(2R)-N-(benzylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 40804725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 32709495) is (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is C[C@H](Sc1nnnn1C)C(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is OLFKFQRSLAOZAX-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11F3N6O2S/c1-4(20-7-14-15-16-17(7)2)5(18)13-6(19)12-3-8(9,10)11/h4H,3H2,1-2H3,(H2,12,13,18,19)/t4-/m0/s1.
What are the key properties of (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 312.28 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 32709495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).