N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H15N5O5 — CID 24979931

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5/c24-18(20-8-13-9-27-16-3-1-2-4-17(16)28-13)12-5-6-14(15(7-12)23(25)26)22-11-19-10-21-22/h1-7,10-11,13H,8-9H2,(H,20,24)
InChIKeyJBYSRFWDSRLQOE-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.75
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979931) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979931
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5/c24-18(20-8-13-9-27-16-3-1-2-4-17(16)28-13)12-5-6-14(15(7-12)23(25)26)22-11-19-10-21-22/h1-7,10-11,13H,8-9H2,(H,20,24)
InChIKeyJBYSRFWDSRLQOE-UHFFFAOYSA-N
XLogP1.75
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.75
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

N-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25161705
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25161906
N-(3,4-dimethoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473802
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N'-[2-(4-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979879
N'-[2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162866
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 31976685
N-[4-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26738408
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771961

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24979931) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCC1COc2ccccc2O1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JBYSRFWDSRLQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5/c24-18(20-8-13-9-27-16-3-1-2-4-17(16)28-13)12-5-6-14(15(7-12)23(25)26)22-11-19-10-21-22/h1-7,10-11,13H,8-9H2,(H,20,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 381.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).