1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide

C16H21N5O3 — CID 136588511

IUPAC1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ccnc(C)c2)nn1
InChIInChI=1S/C16H21N5O3/c1-4-24-15-10-23-9-14(15)21-8-13(18-19-21)16(22)20(3)12-5-6-17-11(2)7-12/h5-8,14-15H,4,9-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyKFKUVLUOGUYGDY-HUUCEWRRSA-N
MW331.38 g/mol
LogP1.23
Rot. Bonds5

About 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide

1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide (PubChem CID 136588511) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide
PubChem CID136588511
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ccnc(C)c2)nn1
InChIInChI=1S/C16H21N5O3/c1-4-24-15-10-23-9-14(15)21-8-13(18-19-21)16(22)20(3)12-5-6-17-11(2)7-12/h5-8,14-15H,4,9-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyKFKUVLUOGUYGDY-HUUCEWRRSA-N
XLogP1.23
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2H-triazole-4-carboxamide
CID 56900306
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 97470828
1-(2-aminoethyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 50970415
4-{1-[1-(1-Methyl-1H-pyrrole-2-carbonyl)azetidin-3-YL]-1H-1,2,3-triazole-4-carbonyl}morpholine
CID 124047967
4-[1-(2-{1-[(Pyridin-3-YL)methyl]piperidin-2-YL}ethyl)-1H-1,2,3-triazole-4-carbonyl]morpholine
CID 124079080
1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 56898166
5-methyl-N-[(3S)-oxolan-3-yl]-N-phenylpyrazine-2-carboxamide
CID 99835394
1-tert-butyl-N-ethyl-N-(2-methyl-3-pyridinyl)triazole-4-carboxamide
CID 132384973
[(2R)-2-(propan-2-yloxymethyl)morpholin-4-yl]-(1-pyridin-4-ylpyrazol-4-yl)methanone
CID 164642614
N-(2,6-difluorophenyl)-1-(4-ethoxyoxolan-3-yl)triazole-4-carboxamide
CID 171359055
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 69186545
1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 69187245

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide (CID 136588511) is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide is CCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ccnc(C)c2)nn1.
What is the InChIKey of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide?
The InChIKey is KFKUVLUOGUYGDY-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-24-15-10-23-9-14(15)21-8-13(18-19-21)16(22)20(3)12-5-6-17-11(2)7-12/h5-8,14-15H,4,9-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide?
1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide is sourced from PubChem (CID 136588511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).