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

C10H7ClN4O3 — CID 82197751

IUPAC1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7ClN4O3/c1-6-9(5-16)12-13-14(6)7-2-3-8(11)10(4-7)15(17)18/h2-5H,1H3
InChIKeyRTARPRXMAVMSQA-UHFFFAOYSA-N
MW266.64 g/mol
LogP1.95
Rot. Bonds3

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

1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde (PubChem CID 82197751) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
PubChem CID82197751
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7ClN4O3/c1-6-9(5-16)12-13-14(6)7-2-3-8(11)10(4-7)15(17)18/h2-5H,1H3
InChIKeyRTARPRXMAVMSQA-UHFFFAOYSA-N
XLogP1.95
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 51.95
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-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
CID 82199624
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
CID 90029879
5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde (CID 82197751) is 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde?
The InChIKey is RTARPRXMAVMSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c1-6-9(5-16)12-13-14(6)7-2-3-8(11)10(4-7)15(17)18/h2-5H,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde?
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde has a molecular weight of 266.64 g/mol, XLogP of 1.95, 3 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-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82197751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).