N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

C17H13F3N6O4S — CID 36636214

IUPACN-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F3N6O4S/c1-24(11-2-4-13(5-3-11)26(28)29)15(27)10-31-16-21-22-23-25(16)12-6-8-14(9-7-12)30-17(18,19)20/h2-9H,10H2,1H3
InChIKeyIPJYFSIFKMECSZ-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.22
Rot. Bonds7

About N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 36636214) has the molecular formula C17H13F3N6O4S and a molecular weight of 454.39 g/mol. Its IUPAC name is N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID36636214
Molecular FormulaC17H13F3N6O4S
Molecular Weight454.39 g/mol
Exact Mass454.07
IUPAC NameN-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F3N6O4S/c1-24(11-2-4-13(5-3-11)26(28)29)15(27)10-31-16-21-22-23-25(16)12-6-8-14(9-7-12)30-17(18,19)20/h2-9H,10H2,1H3
InChIKeyIPJYFSIFKMECSZ-UHFFFAOYSA-N
XLogP3.22
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 36732398
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 8971329
N-ethyl-2-[[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]acetamide
CID 8971347
N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 55845358
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 8007297
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
N-(1,3-thiazol-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 26023726
2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30159406
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
N-(4-pyrrolidin-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24500505
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (CID 36636214) is N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is CN(C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IPJYFSIFKMECSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O4S/c1-24(11-2-4-13(5-3-11)26(28)29)15(27)10-31-16-21-22-23-25(16)12-6-8-14(9-7-12)30-17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 454.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 36636214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).