(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide

C20H23N5O3 — CID 136749506

IUPAC(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3[nH]c(=O)cc(NC(=O)[C@@H]4CCCO4)n3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-20(2,3)13-8-6-12(7-9-13)17-23-19-22-16(26)11-15(25(19)24-17)21-18(27)14-5-4-10-28-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,21,27)(H,22,23,24,26)/t14-/m0/s1
InChIKeyVFTSGFIHHRPBQA-AWEZNQCLSA-N
MW381.44 g/mol
LogP2.50
Rot. Bonds3

About (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide

(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide (PubChem CID 136749506) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide
PubChem CID136749506
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3[nH]c(=O)cc(NC(=O)[C@@H]4CCCO4)n3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-20(2,3)13-8-6-12(7-9-13)17-23-19-22-16(26)11-15(25(19)24-17)21-18(27)14-5-4-10-28-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,21,27)(H,22,23,24,26)/t14-/m0/s1
InChIKeyVFTSGFIHHRPBQA-AWEZNQCLSA-N
XLogP2.50
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725
4-tert-butyl-N-(5-oxo-2-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135520813
N-(4-tert-butylphenyl)oxane-2-carboxamide
CID 110858471
(2R)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)oxolane-2-carboxamide
CID 95279930
(4-tert-butylphenyl)-(oxolan-2-yl)methanone
CID 43160044
(2S)-N-(5-tert-butyl-1H-pyrazol-3-yl)oxolane-2-carboxamide
CID 113342671
N-(1,5-dimethylpyrazol-3-yl)oxolane-2-carboxamide
CID 56725172
(2S)-N-[2-tert-butyl-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 58409794
N-[4-[(4-tert-butylbenzoyl)amino]-3-hydroxyphenyl]oxolane-2-carboxamide
CID 17362172
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 110429521
N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxolane-2-carboxamide
CID 56790135
N-(3-methyl-2-oxo-1H-quinolin-7-yl)oxolane-2-carboxamide
CID 110604367

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide (CID 136749506) is (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide is CC(C)(C)c1ccc(-c2nc3[nH]c(=O)cc(NC(=O)[C@@H]4CCCO4)n3n2)cc1.
What is the InChIKey of (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide?
The InChIKey is VFTSGFIHHRPBQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(2,3)13-8-6-12(7-9-13)17-23-19-22-16(26)11-15(25(19)24-17)21-18(27)14-5-4-10-28-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,21,27)(H,22,23,24,26)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide?
(2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-tert-butylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 136749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).