4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole

C17H17N5O — CID 72930393

IUPAC4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole
SMILESCc1ccc2oc(-c3cn(CCn4cccn4)nn3)c(C)c2c1
InChIInChI=1S/C17H17N5O/c1-12-4-5-16-14(10-12)13(2)17(23-16)15-11-22(20-19-15)9-8-21-7-3-6-18-21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLDDAYXNDEGPSRW-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.20
Rot. Bonds4

About 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole

4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole (PubChem CID 72930393) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole
PubChem CID72930393
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole
SMILESCc1ccc2oc(-c3cn(CCn4cccn4)nn3)c(C)c2c1
InChIInChI=1S/C17H17N5O/c1-12-4-5-16-14(10-12)13(2)17(23-16)15-11-22(20-19-15)9-8-21-7-3-6-18-21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyLDDAYXNDEGPSRW-UHFFFAOYSA-N
XLogP3.20
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-bromo-5-[1-(2-pyrazol-1-ylethyl)triazol-4-yl]phenyl]methanol
CID 167947981
N-[(2,4-dimethylphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070927
5-methyl-1-(2-pyrazol-1-ylethyl)benzimidazol-2-amine
CID 54951144
2-iodo-3,5-dimethyl-1-benzofuran
CID 163624789
5-(3,5-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 70706677
2-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(3R,4R)-4-methoxyoxolan-3-yl]imidazole
CID 155495850
(1S)-1-[4-methyl-2-(2-pyrazol-1-ylethoxy)phenyl]ethanamine
CID 63650094
[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 53007236
1-(2-hydroxy-5-methylphenyl)-3-pyrazol-1-ylpropan-1-one
CID 6424461
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417763
3-amino-5-methyl-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 107932262
3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 53011718

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole?
The IUPAC name of 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole (CID 72930393) is 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole.
What is the SMILES notation for 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole?
The canonical SMILES for 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole is Cc1ccc2oc(-c3cn(CCn4cccn4)nn3)c(C)c2c1.
What is the InChIKey of 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole?
The InChIKey is LDDAYXNDEGPSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-12-4-5-16-14(10-12)13(2)17(23-16)15-11-22(20-19-15)9-8-21-7-3-6-18-21/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole?
4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole has a molecular weight of 307.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole is sourced from PubChem (CID 72930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).