4-(2-phenylethylsulfanyl)-2H-triazole

C10H11N3S — CID 67643243

IUPAC4-(2-phenylethylsulfanyl)-2H-triazole
SMILESc1ccc(CCSc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-14-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVBWBLNPQHDWYMJ-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.14
Rot. Bonds4

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

4-(2-phenylethylsulfanyl)-2H-triazole (PubChem CID 67643243) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-(2-phenylethylsulfanyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-phenylethylsulfanyl)-2H-triazole
PubChem CID67643243
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-(2-phenylethylsulfanyl)-2H-triazole
SMILESc1ccc(CCSc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-14-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVBWBLNPQHDWYMJ-UHFFFAOYSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-((2-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653402
5-((3-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653403
5-((4-(trifluoromethyl)phen-yl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653463
1H-1,2,3-Triazole, 5-[(phenylmethyl)thio]-
CID 12894696
4-benzylsulfonyl-2H-triazole
CID 12894700
5-(o-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 54277032
5-(p-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 57226453
5-(naphthalen-2-ylthio)1H-1,2,3-triazole-4-carboxylic acid
CID 155653449
5-((2,4-dimethylphenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653462
4-benzylsulfinyl-2H-triazole
CID 44267304
4-[(4-Methylphenyl)sulfonyl]-2h-1,2,3-triazole
CID 275838
1-H-5-Thiobenzyl-1,2,3-triazole
CID 10012465

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylsulfanyl)-2H-triazole?
The IUPAC name of 4-(2-phenylethylsulfanyl)-2H-triazole (CID 67643243) is 4-(2-phenylethylsulfanyl)-2H-triazole.
What is the SMILES notation for 4-(2-phenylethylsulfanyl)-2H-triazole?
The canonical SMILES for 4-(2-phenylethylsulfanyl)-2H-triazole is c1ccc(CCSc2cn[nH]n2)cc1.
What is the InChIKey of 4-(2-phenylethylsulfanyl)-2H-triazole?
The InChIKey is VBWBLNPQHDWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-14-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13).
What are the key properties of 4-(2-phenylethylsulfanyl)-2H-triazole?
4-(2-phenylethylsulfanyl)-2H-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylsulfanyl)-2H-triazole is sourced from PubChem (CID 67643243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).