3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C18H17N3S — CID 3115029

IUPAC3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-2-13-22-18-20-19-17(14-15-9-5-3-6-10-15)21(18)16-11-7-4-8-12-16/h2-12H,1,13-14H2
InChIKeyQNZWMDKUCJXMSD-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.14
Rot. Bonds6

About 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 3115029) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID3115029
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-2-13-22-18-20-19-17(14-15-9-5-3-6-10-15)21(18)16-11-7-4-8-12-16/h2-12H,1,13-14H2
InChIKeyQNZWMDKUCJXMSD-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 41265818
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 46695259
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 3115029) is 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is QNZWMDKUCJXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-2-13-22-18-20-19-17(14-15-9-5-3-6-10-15)21(18)16-11-7-4-8-12-16/h2-12H,1,13-14H2.
What are the key properties of 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 307.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3115029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).