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

C12H14N4O3 — CID 99788506

IUPAC1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
SMILESCOCCCn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-19-7-3-6-15-9-13-12(14-15)10-4-2-5-11(8-10)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyHVEPEZITEAAUQD-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.89
Rot. Bonds6

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

1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 99788506) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
PubChem CID99788506
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
SMILESCOCCCn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-19-7-3-6-15-9-13-12(14-15)10-4-2-5-11(8-10)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyHVEPEZITEAAUQD-UHFFFAOYSA-N
XLogP1.89
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94555682
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
CID 52887226

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole (CID 99788506) is 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole is COCCCn1cnc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is HVEPEZITEAAUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-7-3-6-15-9-13-12(14-15)10-4-2-5-11(8-10)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole?
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 262.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 99788506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).