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

C17H13N5O3 — CID 30765877

IUPAC(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)Cc2ccccc21
InChIInChI=1S/C17H13N5O3/c23-16(14-7-11-3-1-2-4-13(11)17(24)25-14)21-12-5-6-15(19-8-12)22-10-18-9-20-22/h1-6,8-10,14H,7H2,(H,21,23)/t14-/m0/s1
InChIKeyYBAPYMXKPGYEGM-AWEZNQCLSA-N
MW335.32 g/mol
LogP1.38
Rot. Bonds3

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

(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30765877) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID30765877
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)Cc2ccccc21
InChIInChI=1S/C17H13N5O3/c23-16(14-7-11-3-1-2-4-13(11)17(24)25-14)21-12-5-6-15(19-8-12)22-10-18-9-20-22/h1-6,8-10,14H,7H2,(H,21,23)/t14-/m0/s1
InChIKeyYBAPYMXKPGYEGM-AWEZNQCLSA-N
XLogP1.38
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide (CID 30765877) is (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YBAPYMXKPGYEGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-16(14-7-11-3-1-2-4-13(11)17(24)25-14)21-12-5-6-15(19-8-12)22-10-18-9-20-22/h1-6,8-10,14H,7H2,(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30765877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).