4-(2-phenylethyl)-2H-triazole

C10H11N3 — CID 22506891

IUPAC4-(2-phenylethyl)-2H-triazole
SMILESc1ccc(CCc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3/c1-2-4-9(5-3-1)6-7-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyDSXJKFCLGZTRDG-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.59
Rot. Bonds3

About 4-(2-phenylethyl)-2H-triazole

4-(2-phenylethyl)-2H-triazole (PubChem CID 22506891) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-phenylethyl)-2H-triazole
PubChem CID22506891
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4-(2-phenylethyl)-2H-triazole
SMILESc1ccc(CCc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3/c1-2-4-9(5-3-1)6-7-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyDSXJKFCLGZTRDG-UHFFFAOYSA-N
XLogP1.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2H-triazole?
The IUPAC name of 4-(2-phenylethyl)-2H-triazole (CID 22506891) is 4-(2-phenylethyl)-2H-triazole.
What is the SMILES notation for 4-(2-phenylethyl)-2H-triazole?
The canonical SMILES for 4-(2-phenylethyl)-2H-triazole is c1ccc(CCc2cn[nH]n2)cc1.
What is the InChIKey of 4-(2-phenylethyl)-2H-triazole?
The InChIKey is DSXJKFCLGZTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-2-4-9(5-3-1)6-7-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13).
What are the key properties of 4-(2-phenylethyl)-2H-triazole?
4-(2-phenylethyl)-2H-triazole has a molecular weight of 173.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2H-triazole is sourced from PubChem (CID 22506891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).