4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole

C15H15N3S — CID 112718215

IUPAC4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole
SMILESCc1ccc(CCc2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C15H15N3S/c1-12-7-9-15(19-12)10-8-13-11-18(17-16-13)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3
InChIKeyWKJVBJRUAPKHSK-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.42
Rot. Bonds4

About 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole

4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole (PubChem CID 112718215) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole
PubChem CID112718215
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole
SMILESCc1ccc(CCc2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C15H15N3S/c1-12-7-9-15(19-12)10-8-13-11-18(17-16-13)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3
InChIKeyWKJVBJRUAPKHSK-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,5-dimethylphenyl)ethyl]-1-phenyltriazole
CID 112717224
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
4-butyl-1-phenyltriazole
CID 25191665
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
2-methoxy-6-[2-(1-phenyltriazol-4-yl)ethyl]phenol
CID 112718421
3-methoxy-1-[2-(1-phenyltriazol-4-yl)ethyl]pyridin-2-one
CID 71139758
1-phenyl-4-prop-2-enyltriazole
CID 70124249
1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine
CID 70668600
3-hydroxy-1-[3-(1-phenyltriazol-4-yl)propyl]pyridin-2-one
CID 71139737
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
CID 154863068

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole?
The IUPAC name of 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole (CID 112718215) is 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole.
What is the SMILES notation for 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole?
The canonical SMILES for 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole is Cc1ccc(CCc2cn(-c3ccccc3)nn2)s1.
What is the InChIKey of 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole?
The InChIKey is WKJVBJRUAPKHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-12-7-9-15(19-12)10-8-13-11-18(17-16-13)14-5-3-2-4-6-14/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole?
4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole has a molecular weight of 269.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylthiophen-2-yl)ethyl]-1-phenyltriazole is sourced from PubChem (CID 112718215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).