[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

C23H19N5O4 — CID 2972630

IUPAC[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-20-13-9-17(10-14-20)21-25-23(24-15-16-5-3-2-4-6-16)27(26-21)22(29)18-7-11-19(12-8-18)28(30)31/h2-14H,15H2,1H3,(H,24,25,26)
InChIKeyBKTBDJRLWHPLPO-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.16
Rot. Bonds7

About [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 2972630) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID2972630
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N5O4/c1-32-20-13-9-17(10-14-20)21-25-23(24-15-16-5-3-2-4-6-16)27(26-21)22(29)18-7-11-19(12-8-18)28(30)31/h2-14H,15H2,1H3,(H,24,25,26)
InChIKeyBKTBDJRLWHPLPO-UHFFFAOYSA-N
XLogP4.16
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.16
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

(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 1258748
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 2972630) is [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is BKTBDJRLWHPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-20-13-9-17(10-14-20)21-25-23(24-15-16-5-3-2-4-6-16)27(26-21)22(29)18-7-11-19(12-8-18)28(30)31/h2-14H,15H2,1H3,(H,24,25,26).
What are the key properties of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 429.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).