N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H15ClF3N5O2S — CID 16536074

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5O2S/c1-10(16(28)23-11-7-8-13(19)12(9-11)18(20,21)22)30-17-24-25-26-27(17)14-5-3-4-6-15(14)29-2/h3-10H,1-2H3,(H,23,28)
InChIKeyGGUBAVPAJXXUQK-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.46
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 16536074) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID16536074
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5O2S/c1-10(16(28)23-11-7-8-13(19)12(9-11)18(20,21)22)30-17-24-25-26-27(17)14-5-3-4-6-15(14)29-2/h3-10H,1-2H3,(H,23,28)
InChIKeyGGUBAVPAJXXUQK-UHFFFAOYSA-N
XLogP4.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1078050
N-(3-Amino-4-methyl-phenyl)-2-[1-(2-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1173903
N-(2-Methoxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 2616947
2-[1-(2-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenyl-acetamide
CID 865913
2-[1-(4-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1075031
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4364397
N-(2-ethoxyphenyl)-2-((1-(2-(trifluoromethyl)phenyl)-1H-tetrazol-5-yl)thio)acetamide
CID 16956059
N-[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-2-phenylacetamide
CID 29345671
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 45853456
2-((1-(3-chloro-4-methylphenyl)-1H-tetrazol-5-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 6491214
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1039865
2-{[1-(4-Methoxyphenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1139964

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 16536074) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is GGUBAVPAJXXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c1-10(16(28)23-11-7-8-13(19)12(9-11)18(20,21)22)30-17-24-25-26-27(17)14-5-3-4-6-15(14)29-2/h3-10H,1-2H3,(H,23,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 457.87 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 16536074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).