N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C13H13N5O5 — CID 757121

IUPACN-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N5O5/c19-12(2-1-5-17-7-14-13(16-17)18(20)21)15-9-3-4-10-11(6-9)23-8-22-10/h3-4,6-7H,1-2,5,8H2,(H,15,19)
InChIKeyOVYYJCMAFTXXCX-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.33
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 757121) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID757121
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N5O5/c19-12(2-1-5-17-7-14-13(16-17)18(20)21)15-9-3-4-10-11(6-9)23-8-22-10/h3-4,6-7H,1-2,5,8H2,(H,15,19)
InChIKeyOVYYJCMAFTXXCX-UHFFFAOYSA-N
XLogP1.33
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.33
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-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-1,3-benzodioxol-5-yl-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 1283156
N-Benzo[1,3]dioxol-5-yl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452350
N-(3,4-dimethoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24793855
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859362
N-Benzo[1,3]dioxol-5-yl-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 855248
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2063652
N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749659
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 32739728
2,2-diethyl-N-[(2S)-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-benzodioxol-5-amine
CID 97821734
N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589810
N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589988

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 757121) is N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is OVYYJCMAFTXXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c19-12(2-1-5-17-7-14-13(16-17)18(20)21)15-9-3-4-10-11(6-9)23-8-22-10/h3-4,6-7H,1-2,5,8H2,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 319.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 757121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).