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

C17H13ClF3N5O2S — CID 16649127

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-12-4-2-3-11(8-12)26-16(23-24-25-26)29-9-15(27)22-14-7-10(17(19,20)21)5-6-13(14)18/h2-8H,9H2,1H3,(H,22,27)
InChIKeySWVCQVVDCZLTGN-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.07
Rot. Bonds6

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16649127) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16649127
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-12-4-2-3-11(8-12)26-16(23-24-25-26)29-9-15(27)22-14-7-10(17(19,20)21)5-6-13(14)18/h2-8H,9H2,1H3,(H,22,27)
InChIKeySWVCQVVDCZLTGN-UHFFFAOYSA-N
XLogP4.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 5223295
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 6491229
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301705
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1075019
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5041418
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
N-(3-acetylphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1075024
N-(2,4-dimethoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648829
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 3391562
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16649127) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is SWVCQVVDCZLTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c1-28-12-4-2-3-11(8-12)26-16(23-24-25-26)29-9-15(27)22-14-7-10(17(19,20)21)5-6-13(14)18/h2-8H,9H2,1H3,(H,22,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 443.84 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).