N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C18H22N4O2 — CID 75507629

IUPACN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCn1c(CNC(=O)C2OCCc3ccccc32)nnc1C1CCC1
InChIInChI=1S/C18H22N4O2/c1-22-15(20-21-17(22)13-6-4-7-13)11-19-18(23)16-14-8-3-2-5-12(14)9-10-24-16/h2-3,5,8,13,16H,4,6-7,9-11H2,1H3,(H,19,23)
InChIKeyNHEQXETUCSHQLR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.01
Rot. Bonds4

About N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 75507629) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID75507629
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCn1c(CNC(=O)C2OCCc3ccccc32)nnc1C1CCC1
InChIInChI=1S/C18H22N4O2/c1-22-15(20-21-17(22)13-6-4-7-13)11-19-18(23)16-14-8-3-2-5-12(14)9-10-24-16/h2-3,5,8,13,16H,4,6-7,9-11H2,1H3,(H,19,23)
InChIKeyNHEQXETUCSHQLR-UHFFFAOYSA-N
XLogP2.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide with MolForge

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Related Compounds

(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 136567630
(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124618645
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 86789085
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99774704
N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 55084255
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 75507629) is N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is Cn1c(CNC(=O)C2OCCc3ccccc32)nnc1C1CCC1.
What is the InChIKey of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is NHEQXETUCSHQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22-15(20-21-17(22)13-6-4-7-13)11-19-18(23)16-14-8-3-2-5-12(14)9-10-24-16/h2-3,5,8,13,16H,4,6-7,9-11H2,1H3,(H,19,23).
What are the key properties of N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 75507629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).