[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C18H19N3O2S — CID 42729512

IUPAC[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1cccs1
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-23-18-19-16(14-8-5-4-7-13(14)3)21(20-18)17(22)15-9-6-10-24-15/h4-10,12H,11H2,1-3H3
InChIKeyMHBWMITYFVYOTJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.04
Rot. Bonds5

About [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 42729512) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID42729512
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1cccs1
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-23-18-19-16(14-8-5-4-7-13(14)3)21(20-18)17(22)15-9-6-10-24-15/h4-10,12H,11H2,1-3H3
InChIKeyMHBWMITYFVYOTJ-UHFFFAOYSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 42810027
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 42730038
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 42729512) is [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is Cc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1cccs1.
What is the InChIKey of [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MHBWMITYFVYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12(2)11-23-18-19-16(14-8-5-4-7-13(14)3)21(20-18)17(22)15-9-6-10-24-15/h4-10,12H,11H2,1-3H3.
What are the key properties of [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 341.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42729512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).