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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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).