methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate

C12H14N4O3 — CID 103939012

IUPACmethyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCC[C@@H](O)c1ccc(-n2cnc(C(=O)OC)n2)cn1
InChIInChI=1S/C12H14N4O3/c1-3-10(17)9-5-4-8(6-13-9)16-7-14-11(15-16)12(18)19-2/h4-7,10,17H,3H2,1-2H3/t10-/m1/s1
InChIKeyIUSXIGRTOXMBAV-SNVBAGLBSA-N
MW262.27 g/mol
LogP0.89
Rot. Bonds4

About methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate

methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 103939012) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
PubChem CID103939012
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCC[C@@H](O)c1ccc(-n2cnc(C(=O)OC)n2)cn1
InChIInChI=1S/C12H14N4O3/c1-3-10(17)9-5-4-8(6-13-9)16-7-14-11(15-16)12(18)19-2/h4-7,10,17H,3H2,1-2H3/t10-/m1/s1
InChIKeyIUSXIGRTOXMBAV-SNVBAGLBSA-N
XLogP0.89
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 115939850
methyl 1-[6-[1-(ethylamino)ethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127672
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127506
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
(1R)-1-[5-(4-chloro-3-methylpyrazol-1-yl)-2-pyridinyl]propan-1-ol
CID 103939000
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
(1S)-1-[5-(3-cyclopropylpyrazol-1-yl)-2-pyridinyl]propan-1-ol
CID 113355429
(1R)-1-[5-(2-methylimidazol-1-yl)-2-pyridinyl]propan-1-ol
CID 103938966
(1S)-1-[5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyridinyl]propan-1-ol
CID 113355424
1-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-N-methylpiperidine-4-carboxamide
CID 103938495
1-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylpiperidine-4-carboxamide
CID 115940404
2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
CID 113387787

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 103939012) is methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is CC[C@@H](O)c1ccc(-n2cnc(C(=O)OC)n2)cn1.
What is the InChIKey of methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is IUSXIGRTOXMBAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-10(17)9-5-4-8(6-13-9)16-7-14-11(15-16)12(18)19-2/h4-7,10,17H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 103939012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).