N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

C18H16N6O6 — CID 24979756

IUPACN'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N6O6/c1-29-13-5-12(6-14(8-13)30-2)18(26)22-21-17(25)11-3-4-15(16(7-11)24(27)28)23-10-19-9-20-23/h3-10H,1-2H3,(H,21,25)(H,22,26)
InChIKeyUSAQKQIZYGNHKF-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.27
Rot. Bonds6

About N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide

N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (PubChem CID 24979756) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
PubChem CID24979756
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC NameN'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N6O6/c1-29-13-5-12(6-14(8-13)30-2)18(26)22-21-17(25)11-3-4-15(16(7-11)24(27)28)23-10-19-9-20-23/h3-10H,1-2H3,(H,21,25)(H,22,26)
InChIKeyUSAQKQIZYGNHKF-UHFFFAOYSA-N
XLogP1.27
TPSA150.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The IUPAC name of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide (CID 24979756) is N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide.
What is the SMILES notation for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The canonical SMILES for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
The InChIKey is USAQKQIZYGNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O6/c1-29-13-5-12(6-14(8-13)30-2)18(26)22-21-17(25)11-3-4-15(16(7-11)24(27)28)23-10-19-9-20-23/h3-10H,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide?
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide has a molecular weight of 412.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide is sourced from PubChem (CID 24979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).