N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C19H14ClF3N4O3 — CID 30876378

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C19H14ClF3N4O3/c20-12-8-16-17(30-7-3-6-29-16)9-13(12)24-18(28)14-10-27(26-25-14)15-5-2-1-4-11(15)19(21,22)23/h1-2,4-5,8-10H,3,6-7H2,(H,24,28)
InChIKeyZMRKNKUTIOXAOY-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.35
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 30876378) has the molecular formula C19H14ClF3N4O3 and a molecular weight of 438.79 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID30876378
Molecular FormulaC19H14ClF3N4O3
Molecular Weight438.79 g/mol
Exact Mass438.07
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C19H14ClF3N4O3/c20-12-8-16-17(30-7-3-6-29-16)9-13(12)24-18(28)14-10-27(26-25-14)15-5-2-1-4-11(15)19(21,22)23/h1-2,4-5,8-10H,3,6-7H2,(H,24,28)
InChIKeyZMRKNKUTIOXAOY-UHFFFAOYSA-N
XLogP4.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886930
N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819500
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112831209
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112824172
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 30876378) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is ZMRKNKUTIOXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3/c20-12-8-16-17(30-7-3-6-29-16)9-13(12)24-18(28)14-10-27(26-25-14)15-5-2-1-4-11(15)19(21,22)23/h1-2,4-5,8-10H,3,6-7H2,(H,24,28).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 438.79 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 30876378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).