4-(3-phenylpropylsulfinyl)-2H-triazole

C11H13N3OS — CID 134093971

IUPAC4-(3-phenylpropylsulfinyl)-2H-triazole
SMILESO=S(CCCc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C11H13N3OS/c15-16(11-9-12-14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,12,13,14)
InChIKeyKGSPMNLOTGQUNY-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.55
Rot. Bonds5

About 4-(3-phenylpropylsulfinyl)-2H-triazole

4-(3-phenylpropylsulfinyl)-2H-triazole (PubChem CID 134093971) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfinyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-phenylpropylsulfinyl)-2H-triazole
PubChem CID134093971
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(3-phenylpropylsulfinyl)-2H-triazole
SMILESO=S(CCCc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C11H13N3OS/c15-16(11-9-12-14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,12,13,14)
InChIKeyKGSPMNLOTGQUNY-UHFFFAOYSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-phenylpropylsulfinyl)aniline
CID 61369035
1-fluoro-4-(4-phenylbutylsulfinyl)benzene
CID 114334866
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
8-methyl-4-(3-phenylpropylsulfinyl)-2H-imidazo[1,5-d][1,2,4]triazin-1-one
CID 67757770
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
4-phenylbutylbenzene
CID 141301927
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670
2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfinyl)-2H-triazole?
The IUPAC name of 4-(3-phenylpropylsulfinyl)-2H-triazole (CID 134093971) is 4-(3-phenylpropylsulfinyl)-2H-triazole.
What is the SMILES notation for 4-(3-phenylpropylsulfinyl)-2H-triazole?
The canonical SMILES for 4-(3-phenylpropylsulfinyl)-2H-triazole is O=S(CCCc1ccccc1)c1cn[nH]n1.
What is the InChIKey of 4-(3-phenylpropylsulfinyl)-2H-triazole?
The InChIKey is KGSPMNLOTGQUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c15-16(11-9-12-14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,12,13,14).
What are the key properties of 4-(3-phenylpropylsulfinyl)-2H-triazole?
4-(3-phenylpropylsulfinyl)-2H-triazole has a molecular weight of 235.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfinyl)-2H-triazole is sourced from PubChem (CID 134093971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).