1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C17H19Cl2N3O2 — CID 13055529

IUPAC1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CC1Cc2c(Cl)cc(Cl)cc2O1)n1cncn1
InChIInChI=1S/C17H19Cl2N3O2/c1-17(2,3)16(23)14(22-9-20-8-21-22)7-11-6-12-13(19)4-10(18)5-15(12)24-11/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyPCNNOGPADNHNFO-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.14
Rot. Bonds4

About 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 13055529) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID13055529
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC Name1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)C(CC1Cc2c(Cl)cc(Cl)cc2O1)n1cncn1
InChIInChI=1S/C17H19Cl2N3O2/c1-17(2,3)16(23)14(22-9-20-8-21-22)7-11-6-12-13(19)4-10(18)5-15(12)24-11/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyPCNNOGPADNHNFO-UHFFFAOYSA-N
XLogP4.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 13055529) is 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)C(CC1Cc2c(Cl)cc(Cl)cc2O1)n1cncn1.
What is the InChIKey of 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is PCNNOGPADNHNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2/c1-17(2,3)16(23)14(22-9-20-8-21-22)7-11-6-12-13(19)4-10(18)5-15(12)24-11/h4-5,8-9,11,14H,6-7H2,1-3H3.
What are the key properties of 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 368.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 13055529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).