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

C25H24N6O5 — CID 1258748

IUPAC[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H24N6O5/c1-35-21-9-5-3-7-18(21)15-26-24-28-25(27-16-19-8-4-6-10-22(19)36-2)30(29-24)23(32)17-11-13-20(14-12-17)31(33)34/h3-14H,15-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyLPGVMBVEDMRURN-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.12
Rot. Bonds10

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

[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 1258748) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID1258748
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H24N6O5/c1-35-21-9-5-3-7-18(21)15-26-24-28-25(27-16-19-8-4-6-10-22(19)36-2)30(29-24)23(32)17-11-13-20(14-12-17)31(33)34/h3-14H,15-16H2,1-2H3,(H2,26,27,28,29)
InChIKeyLPGVMBVEDMRURN-UHFFFAOYSA-N
XLogP4.12
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 46263884
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
[5-[(2-methoxyphenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491939
(4-fluorophenyl)-[5-[(2-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 7337612
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 46263880
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 1258748) is [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is LPGVMBVEDMRURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-35-21-9-5-3-7-18(21)15-26-24-28-25(27-16-19-8-4-6-10-22(19)36-2)30(29-24)23(32)17-11-13-20(14-12-17)31(33)34/h3-14H,15-16H2,1-2H3,(H2,26,27,28,29).
What are the key properties of [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 488.50 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1258748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).