2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C13H12F3N5OS — CID 4531636

IUPAC2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5OS/c1-2-6-21-12(18-19-20-21)23-8-11(22)17-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,17,22)
InChIKeyXROKTBFRMPEMBY-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.61
Rot. Bonds6

About 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4531636) has the molecular formula C13H12F3N5OS and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4531636
Molecular FormulaC13H12F3N5OS
Molecular Weight343.33 g/mol
Exact Mass343.07
IUPAC Name2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5OS/c1-2-6-21-12(18-19-20-21)23-8-11(22)17-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,17,22)
InChIKeyXROKTBFRMPEMBY-UHFFFAOYSA-N
XLogP2.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 855256
N-(2-Fluoro-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452354
N-cyclopentyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2096816
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
[5-({2-[(2,4-difluorophenyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]acetic acid
CID 714841
2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 805201
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 698450
N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644552
N-(4-Fluoro-phenyl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644910
N-(3-Acetylamino-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647370
N-{4-[2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 647739

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4531636) is 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XROKTBFRMPEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5OS/c1-2-6-21-12(18-19-20-21)23-8-11(22)17-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,17,22).
What are the key properties of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 343.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4531636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).