1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C16H16F3N5OS2 — CID 9208434

IUPAC1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N5OS2/c1-10-6-13(11(2)23(10)9-16(17,18)19)14(25)8-27-15-20-21-22-24(15)7-12-4-3-5-26-12/h3-6H,7-9H2,1-2H3
InChIKeyJRFCTXFEJXSYKZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.74
Rot. Bonds7

About 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 9208434) has the molecular formula C16H16F3N5OS2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID9208434
Molecular FormulaC16H16F3N5OS2
Molecular Weight415.47 g/mol
Exact Mass415.07
IUPAC Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N5OS2/c1-10-6-13(11(2)23(10)9-16(17,18)19)14(25)8-27-15-20-21-22-24(15)7-12-4-3-5-26-12/h3-6H,7-9H2,1-2H3
InChIKeyJRFCTXFEJXSYKZ-UHFFFAOYSA-N
XLogP3.74
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266097
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266100
1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987883
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515001
4-amino-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 4881818
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16537592
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 41155758
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2124626
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 9208434) is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1CC(F)(F)F.
What is the InChIKey of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is JRFCTXFEJXSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS2/c1-10-6-13(11(2)23(10)9-16(17,18)19)14(25)8-27-15-20-21-22-24(15)7-12-4-3-5-26-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 415.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 9208434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).