3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide

C7H10F3N5OS — CID 19938464

IUPAC3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide
SMILESO=C(NCCc1nn[nH]n1)C(CS)C(F)(F)F
InChIInChI=1S/C7H10F3N5OS/c8-7(9,10)4(3-17)6(16)11-2-1-5-12-14-15-13-5/h4,17H,1-3H2,(H,11,16)(H,12,13,14,15)
InChIKeyITVNXFRHRMITJM-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.03
Rot. Bonds5

About 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide

3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide (PubChem CID 19938464) has the molecular formula C7H10F3N5OS and a molecular weight of 269.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide
PubChem CID19938464
Molecular FormulaC7H10F3N5OS
Molecular Weight269.25 g/mol
Exact Mass269.06
IUPAC Name3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide
SMILESO=C(NCCc1nn[nH]n1)C(CS)C(F)(F)F
InChIInChI=1S/C7H10F3N5OS/c8-7(9,10)4(3-17)6(16)11-2-1-5-12-14-15-13-5/h4,17H,1-3H2,(H,11,16)(H,12,13,14,15)
InChIKeyITVNXFRHRMITJM-UHFFFAOYSA-N
XLogP-0.03
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide (CID 19938464) is 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide is O=C(NCCc1nn[nH]n1)C(CS)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide?
The InChIKey is ITVNXFRHRMITJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5OS/c8-7(9,10)4(3-17)6(16)11-2-1-5-12-14-15-13-5/h4,17H,1-3H2,(H,11,16)(H,12,13,14,15).
What are the key properties of 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide?
3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide has a molecular weight of 269.25 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(sulfanylmethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 19938464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).