1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole

C11H12N4O3 — CID 10377322

IUPAC1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
SMILESCCCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-2-7-18-11-12-8-14(13-11)9-3-5-10(6-4-9)15(16)17/h3-6,8H,2,7H2,1H3
InChIKeyAPPPHGLZDPESPY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.96
Rot. Bonds5

About 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole

1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole (PubChem CID 10377322) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
PubChem CID10377322
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
SMILESCCCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N4O3/c1-2-7-18-11-12-8-14(13-11)9-3-5-10(6-4-9)15(16)17/h3-6,8H,2,7H2,1H3
InChIKeyAPPPHGLZDPESPY-UHFFFAOYSA-N
XLogP1.96
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
3-butyl-1-(4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 170993142
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
1-nitro-4-octadecoxybenzene
CID 4258205
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole?
The IUPAC name of 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole (CID 10377322) is 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole?
The canonical SMILES for 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole is CCCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole?
The InChIKey is APPPHGLZDPESPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-7-18-11-12-8-14(13-11)9-3-5-10(6-4-9)15(16)17/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole?
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole has a molecular weight of 248.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole is sourced from PubChem (CID 10377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).