1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide

C18H15N5O3 — CID 167781594

IUPAC1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCc2ccc(-n3cncn3)nc2)Cc2ccccc21
InChIInChI=1S/C18H15N5O3/c24-17(15-7-13-3-1-2-4-14(13)18(25)26-15)21-9-12-5-6-16(20-8-12)23-11-19-10-22-23/h1-6,8,10-11,15H,7,9H2,(H,21,24)
InChIKeyXDVAKUWYGZJFLQ-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.06
Rot. Bonds4

About 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 167781594) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID167781594
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCc2ccc(-n3cncn3)nc2)Cc2ccccc21
InChIInChI=1S/C18H15N5O3/c24-17(15-7-13-3-1-2-4-14(13)18(25)26-15)21-9-12-5-6-16(20-8-12)23-11-19-10-22-23/h1-6,8,10-11,15H,7,9H2,(H,21,24)
InChIKeyXDVAKUWYGZJFLQ-UHFFFAOYSA-N
XLogP1.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide with MolForge

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Related Compounds

(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
CID 30765877
(2R)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25336972
(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886664
(3R)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886665
(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 95629383
(3R)-1-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 31926300
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42929631
4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
CID 47036236
(3S,7aR)-7a-methyl-5-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51948449
1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 167749837
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 94030810

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide (CID 167781594) is 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)NCc2ccc(-n3cncn3)nc2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is XDVAKUWYGZJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-17(15-7-13-3-1-2-4-14(13)18(25)26-15)21-9-12-5-6-16(20-8-12)23-11-19-10-22-23/h1-6,8,10-11,15H,7,9H2,(H,21,24).
What are the key properties of 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 167781594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).