1-benzyl-4-(phenylsulfanylmethyl)triazole

C16H15N3S — CID 16745960

IUPAC1-benzyl-4-(phenylsulfanylmethyl)triazole
SMILESc1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-12-15(17-18-19)13-20-16-9-5-2-6-10-16/h1-10,12H,11,13H2
InChIKeyYMPDEXKLHUQFLY-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.62
Rot. Bonds5

About 1-benzyl-4-(phenylsulfanylmethyl)triazole

1-benzyl-4-(phenylsulfanylmethyl)triazole (PubChem CID 16745960) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-benzyl-4-(phenylsulfanylmethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(phenylsulfanylmethyl)triazole
PubChem CID16745960
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-benzyl-4-(phenylsulfanylmethyl)triazole
SMILESc1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIInChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-12-15(17-18-19)13-20-16-9-5-2-6-10-16/h1-10,12H,11,13H2
InChIKeyYMPDEXKLHUQFLY-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-phenyl-1,2,3-triazole
CID 11310894
1-Benzyl-4-cyclohexyl-1 h-1,2,3-triazole
CID 54772021
Kpc-2-IN-1
CID 145961231
[3-[(4-Thiophen-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145961310
[4-[(4-Thiophen-3-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145962865
[4-[(4-Thiophen-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145962952
1-(2-Phenylethyl)-4-phenyl-1 h-1,2,3-triazole
CID 50852631
1,3-Dibenzyl-4-dodecyltriazol-1-ium bromide
CID 145980450
1,3-Dibenzyl-4-octyltriazol-1-ium bromide
CID 145989368
(1-Benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-lambda6-sulfane
CID 162675365
1-Benzyl-4-propyl-1H-1,2,3-triazole
CID 16063410
1,4-Dibenzyltriazole
CID 56663361

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(phenylsulfanylmethyl)triazole?
The IUPAC name of 1-benzyl-4-(phenylsulfanylmethyl)triazole (CID 16745960) is 1-benzyl-4-(phenylsulfanylmethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(phenylsulfanylmethyl)triazole?
The canonical SMILES for 1-benzyl-4-(phenylsulfanylmethyl)triazole is c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(phenylsulfanylmethyl)triazole?
The InChIKey is YMPDEXKLHUQFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-3-7-14(8-4-1)11-19-12-15(17-18-19)13-20-16-9-5-2-6-10-16/h1-10,12H,11,13H2.
What are the key properties of 1-benzyl-4-(phenylsulfanylmethyl)triazole?
1-benzyl-4-(phenylsulfanylmethyl)triazole has a molecular weight of 281.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(phenylsulfanylmethyl)triazole is sourced from PubChem (CID 16745960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).