methyl 3-(3-hydroxypropyl)triazole-4-carboxylate

C7H11N3O3 — CID 115016837

IUPACmethyl 3-(3-hydroxypropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CCCO
InChIInChI=1S/C7H11N3O3/c1-13-7(12)6-5-8-9-10(6)3-2-4-11/h5,11H,2-4H2,1H3
InChIKeyZTOVGYCKJZPKDU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.55
Rot. Bonds4

About methyl 3-(3-hydroxypropyl)triazole-4-carboxylate

methyl 3-(3-hydroxypropyl)triazole-4-carboxylate (PubChem CID 115016837) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 3-(3-hydroxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypropyl)triazole-4-carboxylate
PubChem CID115016837
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Namemethyl 3-(3-hydroxypropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CCCO
InChIInChI=1S/C7H11N3O3/c1-13-7(12)6-5-8-9-10(6)3-2-4-11/h5,11H,2-4H2,1H3
InChIKeyZTOVGYCKJZPKDU-UHFFFAOYSA-N
XLogP-0.55
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
methyl 3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxylate
CID 11631347
ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
CID 166119301
1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone
CID 165451295
methyl 3-ethenyltriazole-4-carboxylate
CID 45090154
3-[5-(1-hydroxy-2-methoxyethyl)triazol-1-yl]propan-1-ol
CID 165452402
2-methoxy-1-[3-(2-methoxyethyl)triazol-4-yl]ethanone
CID 165457733
methyl 3-(1-nitroethyl)triazole-4-carboxylate
CID 23268954
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid
CID 82222525
1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxypropyl)triazole-4-carboxylate?
The IUPAC name of methyl 3-(3-hydroxypropyl)triazole-4-carboxylate (CID 115016837) is methyl 3-(3-hydroxypropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3-hydroxypropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 3-(3-hydroxypropyl)triazole-4-carboxylate is COC(=O)c1cnnn1CCCO.
What is the InChIKey of methyl 3-(3-hydroxypropyl)triazole-4-carboxylate?
The InChIKey is ZTOVGYCKJZPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-13-7(12)6-5-8-9-10(6)3-2-4-11/h5,11H,2-4H2,1H3.
What are the key properties of methyl 3-(3-hydroxypropyl)triazole-4-carboxylate?
methyl 3-(3-hydroxypropyl)triazole-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 115016837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).