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

C17H13ClF3N5O2S — CID 6491229

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-12-4-2-3-11(8-12)26-16(23-24-25-26)29-9-15(27)22-10-5-6-13(14(18)7-10)17(19,20)21/h2-8H,9H2,1H3,(H,22,27)
InChIKeyNNVABCLZINIMFO-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.07
Rot. Bonds6

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

N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 6491229) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID6491229
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C17H13ClF3N5O2S/c1-28-12-4-2-3-11(8-12)26-16(23-24-25-26)29-9-15(27)22-10-5-6-13(14(18)7-10)17(19,20)21/h2-8H,9H2,1H3,(H,22,27)
InChIKeyNNVABCLZINIMFO-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-(3-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 16649456
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16649127
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1075019
N-(3-acetylphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1075024
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
N-(3-chloro-4-methylphenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8858057
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 6491205
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 7660799
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1175593

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 6491229) is N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NNVABCLZINIMFO-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)22-10-5-6-13(14(18)7-10)17(19,20)21/h2-8H,9H2,1H3,(H,22,27).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[3-chloro-4-(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-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 6491229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).