methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate

C17H14ClN5O4 — CID 133368912

IUPACmethyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCc2cn(-c3ccccc3)nn2)cc1Cl
InChIInChI=1S/C17H14ClN5O4/c1-27-17(24)13-7-16(23(25)26)15(8-14(13)18)19-9-11-10-22(21-20-11)12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3
InChIKeyCNOKPCKTQPHWHS-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate

methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate (PubChem CID 133368912) has the molecular formula C17H14ClN5O4 and a molecular weight of 387.78 g/mol. Its IUPAC name is methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
PubChem CID133368912
Molecular FormulaC17H14ClN5O4
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Namemethyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCc2cn(-c3ccccc3)nn2)cc1Cl
InChIInChI=1S/C17H14ClN5O4/c1-27-17(24)13-7-16(23(25)26)15(8-14(13)18)19-9-11-10-22(21-20-11)12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3
InChIKeyCNOKPCKTQPHWHS-UHFFFAOYSA-N
XLogP3.23
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
CID 47092326
methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
CID 133474629
methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
CID 133369214
methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
CID 121399275
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460127
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate (CID 133368912) is methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate is COC(=O)c1cc([N+](=O)[O-])c(NCc2cn(-c3ccccc3)nn2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate?
The InChIKey is CNOKPCKTQPHWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O4/c1-27-17(24)13-7-16(23(25)26)15(8-14(13)18)19-9-11-10-22(21-20-11)12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3.
What are the key properties of methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate?
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate has a molecular weight of 387.78 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 133368912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).