ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate

C10H17N3O3 — CID 103105050

IUPACethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)CO)c1C
InChIInChI=1S/C10H17N3O3/c1-4-16-10(15)9-8(3)13(12-11-9)5-7(2)6-14/h7,14H,4-6H2,1-3H3
InChIKeyKCAWTHCVOGDPOV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds5

About ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate

ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate (PubChem CID 103105050) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
PubChem CID103105050
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(C)CO)c1C
InChIInChI=1S/C10H17N3O3/c1-4-16-10(15)9-8(3)13(12-11-9)5-7(2)6-14/h7,14H,4-6H2,1-3H3
InChIKeyKCAWTHCVOGDPOV-UHFFFAOYSA-N
XLogP0.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-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

2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate (CID 103105050) is ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(C)CO)c1C.
What is the InChIKey of ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
The InChIKey is KCAWTHCVOGDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-4-16-10(15)9-8(3)13(12-11-9)5-7(2)6-14/h7,14H,4-6H2,1-3H3.
What are the key properties of ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103105050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).