N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

C20H18F3N5O2S — CID 55845358

IUPACN-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-17-10-8-16(9-11-17)28-19(24-25-26-28)31-13-18(29)27(15-6-7-15)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2
InChIKeyIVYFYCNXHYODSI-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.84
Rot. Bonds8

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

N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 55845358) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID55845358
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC NameN-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-17-10-8-16(9-11-17)28-19(24-25-26-28)31-13-18(29)27(15-6-7-15)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2
InChIKeyIVYFYCNXHYODSI-UHFFFAOYSA-N
XLogP3.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 41143927
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793064
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636214
N-[[(2S)-oxolan-2-yl]methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 8010759
N-ethyl-2-[[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]acetamide
CID 8971347
N-(4-pyrrolidin-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24500505
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87018514
N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 8007297
N-benzyl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 2610178
N-(1,3-thiazol-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 26023726
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (CID 55845358) is N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)C1CC1.
What is the InChIKey of N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IVYFYCNXHYODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)30-17-10-8-16(9-11-17)28-19(24-25-26-28)31-13-18(29)27(15-6-7-15)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2.
What are the key properties of N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 449.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 55845358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).