(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C17H21N5O3 — CID 135938182

IUPAC(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)NC3=NC(=C(C)C)NN32)cc1
InChIInChI=1S/C17H21N5O3/c1-4-25-12-7-5-11(6-8-12)18-16(24)13-9-14(23)19-17-20-15(10(2)3)21-22(13)17/h5-8,13,21H,4,9H2,1-3H3,(H,18,24)(H,19,20,23)/t13-/m0/s1
InChIKeyCYMRQXZYOJIXNP-ZDUSSCGKSA-N
MW343.39 g/mol
LogP1.34
Rot. Bonds4

About (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135938182) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135938182
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2CC(=O)NC3=NC(=C(C)C)NN32)cc1
InChIInChI=1S/C17H21N5O3/c1-4-25-12-7-5-11(6-8-12)18-16(24)13-9-14(23)19-17-20-15(10(2)3)21-22(13)17/h5-8,13,21H,4,9H2,1-3H3,(H,18,24)(H,19,20,23)/t13-/m0/s1
InChIKeyCYMRQXZYOJIXNP-ZDUSSCGKSA-N
XLogP1.34
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7S)-5-oxo-2-propan-2-ylidene-N-pyridin-4-yl-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881597
(7R)-N-(2,5-dimethylphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938217
(7R)-N-(5-chloro-2-methylphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938199
(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 42580735
(7R)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940607
(7S)-N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940606
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
N-(4-ethoxyphenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 5303743
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
2-N-(4-acetamidophenyl)-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230278
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177970
N-(4-acetamidophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 3160703

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135938182) is (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC(=O)NC3=NC(=C(C)C)NN32)cc1.
What is the InChIKey of (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is CYMRQXZYOJIXNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-25-12-7-5-11(6-8-12)18-16(24)13-9-14(23)19-17-20-15(10(2)3)21-22(13)17/h5-8,13,21H,4,9H2,1-3H3,(H,18,24)(H,19,20,23)/t13-/m0/s1.
What are the key properties of (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-ethoxyphenyl)-5-oxo-2-propan-2-ylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135938182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).