4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C13H15N3O2 — CID 174587076

IUPAC4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESCOc1cccc(C2=NNC(C=O)N2C2CC2)c1
InChIInChI=1S/C13H15N3O2/c1-18-11-4-2-3-9(7-11)13-15-14-12(8-17)16(13)10-5-6-10/h2-4,7-8,10,12,14H,5-6H2,1H3
InChIKeyZVFHUOJSNMTVHJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.95
Rot. Bonds4

About 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 174587076) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
PubChem CID174587076
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESCOc1cccc(C2=NNC(C=O)N2C2CC2)c1
InChIInChI=1S/C13H15N3O2/c1-18-11-4-2-3-9(7-11)13-15-14-12(8-17)16(13)10-5-6-10/h2-4,7-8,10,12,14H,5-6H2,1H3
InChIKeyZVFHUOJSNMTVHJ-UHFFFAOYSA-N
XLogP0.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
3-(3-methoxyphenyl)-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678376
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
4-bromo-1-cyclopentyl-3,5-bis(3-methoxyphenyl)pyrazole
CID 19587192
2-(3-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 3771231
1-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 56771437
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
azane;1,3-dimethoxybenzene
CID 70210283
2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174972709
2-(3-methoxyphenyl)-5-pyrrolidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82271162
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5-pyridin-2-yl-2H-pyridine-2-carbaldehyde
CID 174411233
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 174587076) is 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is COc1cccc(C2=NNC(C=O)N2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The InChIKey is ZVFHUOJSNMTVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-11-4-2-3-9(7-11)13-15-14-12(8-17)16(13)10-5-6-10/h2-4,7-8,10,12,14H,5-6H2,1H3.
What are the key properties of 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 245.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methoxyphenyl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 174587076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).