5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole

C11H13N3O2S — CID 665060

IUPAC5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(CCCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H13N3O2S/c15-17(16,11-12-9-13-14-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,12,13,14)
InChIKeyBNAGZZVWNFFXPS-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.21
Rot. Bonds5

About 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole

5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole (PubChem CID 665060) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
PubChem CID665060
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
SMILESO=S(=O)(CCCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H13N3O2S/c15-17(16,11-12-9-13-14-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,12,13,14)
InChIKeyBNAGZZVWNFFXPS-UHFFFAOYSA-N
XLogP1.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
1-phenyl-N-(1,2,4-triazol-4-yl)methanesulfonamide
CID 669300
3-(2-Chloro-phenylmethanesulfonyl)-1H-[1,2,4]triazole
CID 941704
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
CID 2385678
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole (CID 665060) is 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole is O=S(=O)(CCCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole?
The InChIKey is BNAGZZVWNFFXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-17(16,11-12-9-13-14-11)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 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole?
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole is sourced from PubChem (CID 665060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).