2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide

C19H17F3N6O2S — CID 71792382

IUPAC2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide
SMILESO=C(CCSc1ccccc1)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)12-23-18(30)17-25-27-28(26-17)14-8-6-13(7-9-14)24-16(29)10-11-31-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,23,30)(H,24,29)
InChIKeySCAJMQVHJADRTL-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.08
Rot. Bonds8

About 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide

2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide (PubChem CID 71792382) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide
PubChem CID71792382
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide
SMILESO=C(CCSc1ccccc1)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)12-23-18(30)17-25-27-28(26-17)14-8-6-13(7-9-14)24-16(29)10-11-31-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,23,30)(H,24,29)
InChIKeySCAJMQVHJADRTL-UHFFFAOYSA-N
XLogP3.08
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
N-(4-methylphenyl)-2-phenyltetrazole-5-carboxamide
CID 71791280
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
CID 52848661
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid
CID 155384533
2-phenyl-N-propyltetrazole-5-carboxamide
CID 71791264
N-[4-(3-phenylsulfanylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 25276318
N-[4-(cyanomethyl)phenyl]-3-phenylsulfanylpropanamide
CID 1279971
3-phenylsulfanyl-N-(4-pyrimidin-2-yloxyphenyl)propanamide
CID 55834610
N-(4-methoxyphenyl)-4-(3-phenylsulfanylpropanoylamino)benzamide
CID 9415706
N-[2-[[4-(3-phenylsulfanylpropanoylamino)benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062981
N-(4-acetylphenyl)-2-(4-fluorophenyl)tetrazole-5-carboxamide
CID 71791443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide?
The IUPAC name of 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide (CID 71792382) is 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide.
What is the SMILES notation for 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide?
The canonical SMILES for 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide is O=C(CCSc1ccccc1)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide?
The InChIKey is SCAJMQVHJADRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)12-23-18(30)17-25-27-28(26-17)14-8-6-13(7-9-14)24-16(29)10-11-31-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,23,30)(H,24,29).
What are the key properties of 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide?
2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylsulfanylpropanoylamino)phenyl]-N-(2,2,2-trifluoroethyl)tetrazole-5-carboxamide is sourced from PubChem (CID 71792382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).