N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C17H13ClF3N5OS — CID 1182715

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESO=C(CCSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3N5OS/c18-13-7-6-11(17(19,20)21)10-14(13)22-15(27)8-9-28-16-23-24-25-26(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,22,27)
InChIKeyFOVHBGSIQRQROA-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.46
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 1182715) has the molecular formula C17H13ClF3N5OS and a molecular weight of 427.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID1182715
Molecular FormulaC17H13ClF3N5OS
Molecular Weight427.84 g/mol
Exact Mass427.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESO=C(CCSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3N5OS/c18-13-7-6-11(17(19,20)21)10-14(13)22-15(27)8-9-28-16-23-24-25-26(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,22,27)
InChIKeyFOVHBGSIQRQROA-UHFFFAOYSA-N
XLogP4.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 5275183
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
N-(2-chlorophenyl)-2-(1-mesityl-1H-tetrazol-5-ylthio)acetamide
CID 2810449
N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 5275073
2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-ethynyl-phenyl)acetamide
CID 16077916
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 44426018
2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 44426019
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-methyl-7-oxo-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436973
N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436993
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278153
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073588
2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1132116

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 1182715) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is O=C(CCSc1nnnn1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is FOVHBGSIQRQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS/c18-13-7-6-11(17(19,20)21)10-14(13)22-15(27)8-9-28-16-23-24-25-26(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,22,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 427.84 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 1182715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).