1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde

C13H14N4O4 — CID 82197393

IUPAC1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-3-4-11-10(8-18)14-15-16(11)9-5-6-13(21-2)12(7-9)17(19)20/h5-8H,3-4H2,1-2H3
InChIKeyYISHMJPIYKUBDJ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.95
Rot. Bonds6

About 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde

1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde (PubChem CID 82197393) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
PubChem CID82197393
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-3-4-11-10(8-18)14-15-16(11)9-5-6-13(21-2)12(7-9)17(19)20/h5-8H,3-4H2,1-2H3
InChIKeyYISHMJPIYKUBDJ-UHFFFAOYSA-N
XLogP1.95
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
1-(4-methoxy-3-nitrophenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82197397
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde (CID 82197393) is 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1-c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The InChIKey is YISHMJPIYKUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-3-4-11-10(8-18)14-15-16(11)9-5-6-13(21-2)12(7-9)17(19)20/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde has a molecular weight of 290.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82197393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).