2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide

C18H18N4O3 — CID 19858065

IUPAC2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
SMILESCC1(C)c2c(ccc3cc(C(N)=O)c(Cn4cncn4)cc23)OC1O
InChIInChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,17,24H,7H2,1-2H3,(H2,19,23)
InChIKeyICLXRNHXPCOYIZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.57
Rot. Bonds3

About 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide

2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide (PubChem CID 19858065) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
PubChem CID19858065
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
SMILESCC1(C)c2c(ccc3cc(C(N)=O)c(Cn4cncn4)cc23)OC1O
InChIInChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,17,24H,7H2,1-2H3,(H2,19,23)
InChIKeyICLXRNHXPCOYIZ-UHFFFAOYSA-N
XLogP1.57
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide with MolForge

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Related Compounds

2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858049
2-ethoxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858066
1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide
CID 70384011
1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)benzo[e][1]benzofuran-2-one
CID 19811645
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
CID 86797924
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 42957266
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 75382687

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide?
The IUPAC name of 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide (CID 19858065) is 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide.
What is the SMILES notation for 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide?
The canonical SMILES for 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide is CC1(C)c2c(ccc3cc(C(N)=O)c(Cn4cncn4)cc23)OC1O.
What is the InChIKey of 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide?
The InChIKey is ICLXRNHXPCOYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,17,24H,7H2,1-2H3,(H2,19,23).
What are the key properties of 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide?
2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide is sourced from PubChem (CID 19858065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).