methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

C11H16N6O2 — CID 107052668

IUPACmethyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cn(C)nn1
InChIInChI=1S/C11H16N6O2/c1-4-5-9-10(11(18)19-3)13-15-17(9)7-8-6-16(2)14-12-8/h6H,4-5,7H2,1-3H3
InChIKeyPIJINMPGRGPFFI-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.19
Rot. Bonds5

About methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 107052668) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID107052668
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Namemethyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cn(C)nn1
InChIInChI=1S/C11H16N6O2/c1-4-5-9-10(11(18)19-3)13-15-17(9)7-8-6-16(2)14-12-8/h6H,4-5,7H2,1-3H3
InChIKeyPIJINMPGRGPFFI-UHFFFAOYSA-N
XLogP0.19
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103113440
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
CID 103113384
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (CID 107052668) is methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1cn(C)nn1.
What is the InChIKey of methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is PIJINMPGRGPFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-4-5-9-10(11(18)19-3)13-15-17(9)7-8-6-16(2)14-12-8/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 107052668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).