2-(1-phenylsulfanylcycloheptyl)benzotriazole

C19H21N3S — CID 3803460

IUPAC2-(1-phenylsulfanylcycloheptyl)benzotriazole
SMILESc1ccc(SC2(n3nc4ccccc4n3)CCCCCC2)cc1
InChIInChI=1S/C19H21N3S/c1-2-9-15-19(14-8-1,23-16-10-4-3-5-11-16)22-20-17-12-6-7-13-18(17)21-22/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyHLNUOWVYLIKPCU-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.23
Rot. Bonds3

About 2-(1-phenylsulfanylcycloheptyl)benzotriazole

2-(1-phenylsulfanylcycloheptyl)benzotriazole (PubChem CID 3803460) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(1-phenylsulfanylcycloheptyl)benzotriazole.

Molecular Properties

Compound Name2-(1-phenylsulfanylcycloheptyl)benzotriazole
PubChem CID3803460
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name2-(1-phenylsulfanylcycloheptyl)benzotriazole
SMILESc1ccc(SC2(n3nc4ccccc4n3)CCCCCC2)cc1
InChIInChI=1S/C19H21N3S/c1-2-9-15-19(14-8-1,23-16-10-4-3-5-11-16)22-20-17-12-6-7-13-18(17)21-22/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyHLNUOWVYLIKPCU-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiophen-2-ylbenzotriazole
CID 658026
2H-Benzotriazole, 2-phenyl-
CID 154096
2H-Benzotriazole, 2-(2-azidophenyl)-
CID 84865
5-Phenylsulfanyl-2,1,3-benzothiadiazole
CID 160589447
Lithium 1-(1-phenylsulfanylethyl)benzotriazole
CID 134874496
1-(4-Fluorophenyl)sulfanylbenzotriazole
CID 26794753
2-(Benzotriazol-2-yl)benzenethiol
CID 11300835
1-Phenylsulfanylbenzotriazole
CID 39846815
Ethane;2-phenylbenzotriazole
CID 53799114
5-phenylsulfanyl-2H-benzotriazole
CID 66669065
4-phenylsulfanyl-2H-benzotriazole
CID 69186169
S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine
CID 87315634

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylsulfanylcycloheptyl)benzotriazole?
The IUPAC name of 2-(1-phenylsulfanylcycloheptyl)benzotriazole (CID 3803460) is 2-(1-phenylsulfanylcycloheptyl)benzotriazole.
What is the SMILES notation for 2-(1-phenylsulfanylcycloheptyl)benzotriazole?
The canonical SMILES for 2-(1-phenylsulfanylcycloheptyl)benzotriazole is c1ccc(SC2(n3nc4ccccc4n3)CCCCCC2)cc1.
What is the InChIKey of 2-(1-phenylsulfanylcycloheptyl)benzotriazole?
The InChIKey is HLNUOWVYLIKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-2-9-15-19(14-8-1,23-16-10-4-3-5-11-16)22-20-17-12-6-7-13-18(17)21-22/h3-7,10-13H,1-2,8-9,14-15H2.
What are the key properties of 2-(1-phenylsulfanylcycloheptyl)benzotriazole?
2-(1-phenylsulfanylcycloheptyl)benzotriazole has a molecular weight of 323.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylsulfanylcycloheptyl)benzotriazole is sourced from PubChem (CID 3803460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).