methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate

C15H19N3O3 — CID 103113632

IUPACmethyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cccc(OC)c1
InChIInChI=1S/C15H19N3O3/c1-4-6-13-14(15(19)21-3)16-17-18(13)10-11-7-5-8-12(9-11)20-2/h5,7-9H,4,6,10H2,1-3H3
InChIKeyPAOWBJUUHLVIBR-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.07
Rot. Bonds6

About methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103113632) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103113632
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cccc(OC)c1
InChIInChI=1S/C15H19N3O3/c1-4-6-13-14(15(19)21-3)16-17-18(13)10-11-7-5-8-12(9-11)20-2/h5,7-9H,4,6,10H2,1-3H3
InChIKeyPAOWBJUUHLVIBR-UHFFFAOYSA-N
XLogP2.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate (CID 103113632) is methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1cccc(OC)c1.
What is the InChIKey of methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is PAOWBJUUHLVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-6-13-14(15(19)21-3)16-17-18(13)10-11-7-5-8-12(9-11)20-2/h5,7-9H,4,6,10H2,1-3H3.
What are the key properties of methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).