4-(3-phenylpropyl)-2-sulfanyltriazole

C11H13N3S — CID 171779143

IUPAC4-(3-phenylpropyl)-2-sulfanyltriazole
SMILESSn1ncc(CCCc2ccccc2)n1
InChIInChI=1S/C11H13N3S/c15-14-12-9-11(13-14)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2
InChIKeyXGVDULZRPPSUMH-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.15
Rot. Bonds4

About 4-(3-phenylpropyl)-2-sulfanyltriazole

4-(3-phenylpropyl)-2-sulfanyltriazole (PubChem CID 171779143) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-2-sulfanyltriazole.

Molecular Properties

Compound Name4-(3-phenylpropyl)-2-sulfanyltriazole
PubChem CID171779143
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-(3-phenylpropyl)-2-sulfanyltriazole
SMILESSn1ncc(CCCc2ccccc2)n1
InChIInChI=1S/C11H13N3S/c15-14-12-9-11(13-14)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2
InChIKeyXGVDULZRPPSUMH-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
5-bromo-2-(3-phenylpropyl)pyridine
CID 22127052
4-phenylbutylbenzene
CID 141301927
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
tetrakis(3-phenylpropyl)silane
CID 4606835
2-(7-phenylheptyl)pyridine
CID 54510986
1,9-diphenylnonan-5-one
CID 23467830
benzene;2-phenylethylbenzene
CID 18982764
2,4-bis(2-methylbutan-2-yl)-6-[4-(3-phenylpropyl)triazol-2-yl]phenol
CID 141176247
butylbenzene
CID 91440396

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-2-sulfanyltriazole?
The IUPAC name of 4-(3-phenylpropyl)-2-sulfanyltriazole (CID 171779143) is 4-(3-phenylpropyl)-2-sulfanyltriazole.
What is the SMILES notation for 4-(3-phenylpropyl)-2-sulfanyltriazole?
The canonical SMILES for 4-(3-phenylpropyl)-2-sulfanyltriazole is Sn1ncc(CCCc2ccccc2)n1.
What is the InChIKey of 4-(3-phenylpropyl)-2-sulfanyltriazole?
The InChIKey is XGVDULZRPPSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c15-14-12-9-11(13-14)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2.
What are the key properties of 4-(3-phenylpropyl)-2-sulfanyltriazole?
4-(3-phenylpropyl)-2-sulfanyltriazole has a molecular weight of 219.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-2-sulfanyltriazole is sourced from PubChem (CID 171779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).