methyl 1-(3-phenylpropyl)triazole-4-carboxylate

C13H15N3O2 — CID 71590936

IUPACmethyl 1-(3-phenylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)12-10-16(15-14-12)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyCCECFTQCBOQNQM-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.70
Rot. Bonds5

About methyl 1-(3-phenylpropyl)triazole-4-carboxylate

methyl 1-(3-phenylpropyl)triazole-4-carboxylate (PubChem CID 71590936) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 1-(3-phenylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-phenylpropyl)triazole-4-carboxylate
PubChem CID71590936
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 1-(3-phenylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)12-10-16(15-14-12)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyCCECFTQCBOQNQM-UHFFFAOYSA-N
XLogP1.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 849722
CID 849722
CID 12651401
CID 12651401
CID 16227790
CID 16227790
CID 3237719
CID 3237719
CID 849725
CID 849725
CID 10014469
CID 10014469
CID 49814354
CID 49814354
CID 849739
CID 849739
CID 168278418
CID 168278418
CID 21282615
CID 21282615
CID 849724
CID 849724
CID 22716778
CID 22716778

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-phenylpropyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-phenylpropyl)triazole-4-carboxylate (CID 71590936) is methyl 1-(3-phenylpropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-phenylpropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-phenylpropyl)triazole-4-carboxylate is COC(=O)c1cn(CCCc2ccccc2)nn1.
What is the InChIKey of methyl 1-(3-phenylpropyl)triazole-4-carboxylate?
The InChIKey is CCECFTQCBOQNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-13(17)12-10-16(15-14-12)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of methyl 1-(3-phenylpropyl)triazole-4-carboxylate?
methyl 1-(3-phenylpropyl)triazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-phenylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 71590936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).