(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

C19H16N4O3 — CID 30886664

IUPAC(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)Cc2ccccc21
InChIInChI=1S/C19H16N4O3/c24-18(17-9-14-3-1-2-4-16(14)19(25)26-17)22-15-7-5-13(6-8-15)10-23-12-20-11-21-23/h1-8,11-12,17H,9-10H2,(H,22,24)/t17-/m0/s1
InChIKeyIVXFCADAFSXOCZ-KRWDZBQOSA-N
MW348.36 g/mol
LogP2.05
Rot. Bonds4

About (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30886664) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID30886664
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)Cc2ccccc21
InChIInChI=1S/C19H16N4O3/c24-18(17-9-14-3-1-2-4-16(14)19(25)26-17)22-15-7-5-13(6-8-15)10-23-12-20-11-21-23/h1-8,11-12,17H,9-10H2,(H,22,24)/t17-/m0/s1
InChIKeyIVXFCADAFSXOCZ-KRWDZBQOSA-N
XLogP2.05
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886665
(3S)-1-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydroisochromene-3-carboxamide
CID 30765877
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42929631
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 167781594
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 30886664) is (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is IVXFCADAFSXOCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-18(17-9-14-3-1-2-4-16(14)19(25)26-17)22-15-7-5-13(6-8-15)10-23-12-20-11-21-23/h1-8,11-12,17H,9-10H2,(H,22,24)/t17-/m0/s1.
What are the key properties of (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30886664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).