N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C17H11F6N5OS — CID 1274381

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6N5OS/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-14(29)9-30-15-25-26-27-28(15)13-4-2-1-3-5-13/h1-8H,9H2,(H,24,29)
InChIKeyQRRJHSVGAHTHAR-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.43
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 1274381) has the molecular formula C17H11F6N5OS and a molecular weight of 447.36 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID1274381
Molecular FormulaC17H11F6N5OS
Molecular Weight447.36 g/mol
Exact Mass447.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6N5OS/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-14(29)9-30-15-25-26-27-28(15)13-4-2-1-3-5-13/h1-8H,9H2,(H,24,29)
InChIKeyQRRJHSVGAHTHAR-UHFFFAOYSA-N
XLogP4.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 1274381) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is QRRJHSVGAHTHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5OS/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-14(29)9-30-15-25-26-27-28(15)13-4-2-1-3-5-13/h1-8H,9H2,(H,24,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 447.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 1274381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).