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

C16H21N5O4 — CID 136588472

IUPAC1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ncccc2OC)nn1
InChIInChI=1S/C16H21N5O4/c1-4-25-14-10-24-9-12(14)21-8-11(18-19-21)16(22)20(2)15-13(23-3)6-5-7-17-15/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m1/s1
InChIKeyBCRRLGCFTHSSAL-TZMCWYRMSA-N
MW347.38 g/mol
LogP0.93
Rot. Bonds6

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

1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide (PubChem CID 136588472) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide
PubChem CID136588472
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide
SMILESCCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ncccc2OC)nn1
InChIInChI=1S/C16H21N5O4/c1-4-25-14-10-24-9-12(14)21-8-11(18-19-21)16(22)20(2)15-13(23-3)6-5-7-17-15/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m1/s1
InChIKeyBCRRLGCFTHSSAL-TZMCWYRMSA-N
XLogP0.93
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-methyl-N-(2-methyl-4-pyridinyl)triazole-4-carboxamide
CID 136588511
1-[(3R,4S)-4-ethoxyoxolan-3-yl]-4-[(4-fluorosulfonyloxyphenyl)carbamoyl]triazole
CID 166419498
N-(3-methoxy-2-pyridinyl)-N-methylcarbamothioate
CID 18398606
N-(3-methoxy-2-pyridinyl)-N-methyl-2-(oxan-2-yl)acetamide
CID 146083443
N-(3-methoxy-2-pyridinyl)-N-methyl-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 146084363
6-cyclopropyl-N-(3-methoxy-2-pyridinyl)-N-methyl-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 126794685
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119695557
N-[(2-methoxyphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681238
(4-benzyl-3-ethylpiperazin-1-yl)-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanone
CID 167978801
2-[1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl]benzoic acid
CID 70758528
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide (CID 136588472) is 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide is CCO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)c2ncccc2OC)nn1.
What is the InChIKey of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide?
The InChIKey is BCRRLGCFTHSSAL-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-4-25-14-10-24-9-12(14)21-8-11(18-19-21)16(22)20(2)15-13(23-3)6-5-7-17-15/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide?
1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-ethoxyoxolan-3-yl]-N-(3-methoxy-2-pyridinyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 136588472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).