N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide

C21H20F3N5O2S — CID 3593679

IUPACN-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
SMILESCC(C)N(C(=O)COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1)c1ccccc1
InChIInChI=1S/C21H20F3N5O2S/c1-14(2)28(16-6-4-3-5-7-16)18(30)13-31-17-10-8-15(9-11-17)12-25-29-19(21(22,23)24)26-27-20(29)32/h3-12,14H,13H2,1-2H3,(H,27,32)
InChIKeyGRLKXVPYYUQHAH-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.66
Rot. Bonds7

About N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide

N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide (PubChem CID 3593679) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
PubChem CID3593679
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
SMILESCC(C)N(C(=O)COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1)c1ccccc1
InChIInChI=1S/C21H20F3N5O2S/c1-14(2)28(16-6-4-3-5-7-16)18(30)13-31-17-10-8-15(9-11-17)12-25-29-19(21(22,23)24)26-27-20(29)32/h3-12,14H,13H2,1-2H3,(H,27,32)
InChIKeyGRLKXVPYYUQHAH-UHFFFAOYSA-N
XLogP4.66
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521444
4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4866618
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5436450
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521415
2-(3-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 78760080
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
2-naphthalen-2-yloxy-N-phenyl-N-propan-2-ylacetamide
CID 112781691
4-[(E)-benzylideneamino]-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 10620188

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide?
The IUPAC name of N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide (CID 3593679) is N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide?
The canonical SMILES for N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide is CC(C)N(C(=O)COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide?
The InChIKey is GRLKXVPYYUQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-14(2)28(16-6-4-3-5-7-16)18(30)13-31-17-10-8-15(9-11-17)12-25-29-19(21(22,23)24)26-27-20(29)32/h3-12,14H,13H2,1-2H3,(H,27,32).
What are the key properties of N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide?
N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 463.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-propan-2-yl-2-[4-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 3593679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).