4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole

C18H19N3 — CID 112717224

IUPAC4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole
SMILESCc1cc(C)cc(CCc2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H19N3/c1-14-10-15(2)12-16(11-14)8-9-17-13-21(20-19-17)18-6-4-3-5-7-18/h3-7,10-13H,8-9H2,1-2H3
InChIKeyAQIVDLFCIDMHKQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole

4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole (PubChem CID 112717224) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole
PubChem CID112717224
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole
SMILESCc1cc(C)cc(CCc2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H19N3/c1-14-10-15(2)12-16(11-14)8-9-17-13-21(20-19-17)18-6-4-3-5-7-18/h3-7,10-13H,8-9H2,1-2H3
InChIKeyAQIVDLFCIDMHKQ-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62400146
4-butyl-1-phenyltriazole
CID 25191665
4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole
CID 112718215
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine
CID 70668600
2-methoxy-6-[2-(1-phenyltriazol-4-yl)ethyl]phenol
CID 112718421
(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
CID 56891187
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene;2-phenylethylbenzene
CID 173107098
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
1-phenyl-4-prop-2-enyltriazole
CID 70124249
2-[[1-(3,5-dimethylphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130309674

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole?
The IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole (CID 112717224) is 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole.
What is the SMILES notation for 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole?
The canonical SMILES for 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole is Cc1cc(C)cc(CCc2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole?
The InChIKey is AQIVDLFCIDMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-14-10-15(2)12-16(11-14)8-9-17-13-21(20-19-17)18-6-4-3-5-7-18/h3-7,10-13H,8-9H2,1-2H3.
What are the key properties of 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole?
4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole has a molecular weight of 277.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole is sourced from PubChem (CID 112717224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).