(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

C18H16N4O2 — CID 97336647

IUPAC(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1nncn1-c1ccccc1)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C18H16N4O2/c23-17(16-15-9-5-4-6-13(15)10-11-24-16)20-18-21-19-12-22(18)14-7-2-1-3-8-14/h1-9,12,16H,10-11H2,(H,20,21,23)/t16-/m1/s1
InChIKeyTZWLWWYZCYYKNW-MRXNPFEDSA-N
MW320.35 g/mol
LogP2.52
Rot. Bonds3

About (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 97336647) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID97336647
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1nncn1-c1ccccc1)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C18H16N4O2/c23-17(16-15-9-5-4-6-13(15)10-11-24-16)20-18-21-19-12-22(18)14-7-2-1-3-8-14/h1-9,12,16H,10-11H2,(H,20,21,23)/t16-/m1/s1
InChIKeyTZWLWWYZCYYKNW-MRXNPFEDSA-N
XLogP2.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid
CID 119994966
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
N-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 107301314
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2990264
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 138708002

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 97336647) is (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(Nc1nncn1-c1ccccc1)[C@@H]1OCCc2ccccc21.
What is the InChIKey of (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is TZWLWWYZCYYKNW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-17(16-15-9-5-4-6-13(15)10-11-24-16)20-18-21-19-12-22(18)14-7-2-1-3-8-14/h1-9,12,16H,10-11H2,(H,20,21,23)/t16-/m1/s1.
What are the key properties of (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 97336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).