2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane

C27H26ClF3N5O6PS — CID 87297594

IUPAC2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10ClF3N2O3.C12H16N3O3PS/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19;1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h1-8H,(H2,20,21,22,23);5-10H,3-4H2,1-2H3
InChIKeyDPHHKONAPWAEEP-UHFFFAOYSA-N
MW672.02 g/mol
LogP7.14
Rot. Bonds10

About 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane

2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane (PubChem CID 87297594) has the molecular formula C27H26ClF3N5O6PS and a molecular weight of 672.02 g/mol. Its IUPAC name is 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane
PubChem CID87297594
Molecular FormulaC27H26ClF3N5O6PS
Molecular Weight672.02 g/mol
Exact Mass671.10
IUPAC Name2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10ClF3N2O3.C12H16N3O3PS/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19;1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h1-8H,(H2,20,21,22,23);5-10H,3-4H2,1-2H3
InChIKeyDPHHKONAPWAEEP-UHFFFAOYSA-N
XLogP7.14
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.02
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-ethylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487877
2-chloro-N-[[4-(2-methyl-1-phenylpropan-2-yl)oxyphenyl]carbamoyl]benzamide
CID 20524420
2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677276
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
2-chloro-N-[[6-methyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]benzamide
CID 54087220
1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 158724074
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
2-chloro-5-fluoro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
CID 13251606
1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 162132207
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 137103862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane (CID 87297594) is 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane?
The InChIKey is DPHHKONAPWAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3.C12H16N3O3PS/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19;1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h1-8H,(H2,20,21,22,23);5-10H,3-4H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane?
2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane has a molecular weight of 672.02 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87297594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).