(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

C18H16N4O4 — CID 86978714

IUPAC(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(2)13-3-6-15(7-4-13)26-18(23)14-5-8-16(17(9-14)22(24)25)21-11-19-10-20-21/h3-12H,1-2H3
InChIKeyHXHKMOIPFKFYKW-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.52
Rot. Bonds5

About (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 86978714) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID86978714
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCC(C)c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(2)13-3-6-15(7-4-13)26-18(23)14-5-8-16(17(9-14)22(24)25)21-11-19-10-20-21/h3-12H,1-2H3
InChIKeyHXHKMOIPFKFYKW-UHFFFAOYSA-N
XLogP3.52
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 25162075
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (CID 86978714) is (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is CC(C)c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is HXHKMOIPFKFYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12(2)13-3-6-15(7-4-13)26-18(23)14-5-8-16(17(9-14)22(24)25)21-11-19-10-20-21/h3-12H,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 352.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 86978714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).