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

C12H11ClN4O3 — CID 82197757

IUPAC1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-2-3-11-10(7-18)14-15-16(11)8-4-5-9(13)12(6-8)17(19)20/h4-7H,2-3H2,1H3
InChIKeyXZALGBOTZBTOJH-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.59
Rot. Bonds5

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

1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde (PubChem CID 82197757) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
PubChem CID82197757
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
SMILESCCCc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-2-3-11-10(7-18)14-15-16(11)8-4-5-9(13)12(6-8)17(19)20/h4-7H,2-3H2,1H3
InChIKeyXZALGBOTZBTOJH-UHFFFAOYSA-N
XLogP2.59
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde (CID 82197757) is 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde is CCCc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
The InChIKey is XZALGBOTZBTOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-3-11-10(7-18)14-15-16(11)8-4-5-9(13)12(6-8)17(19)20/h4-7H,2-3H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde?
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde has a molecular weight of 294.70 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82197757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).