1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole

C16H15N3S — CID 174984307

IUPAC1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
SMILESCSc1cccc(Cn2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H15N3S/c1-20-15-9-5-6-13(10-15)11-19-12-16(17-18-19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyVANATWVUHJRQLR-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.72
Rot. Bonds4

About 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole

1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole (PubChem CID 174984307) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
PubChem CID174984307
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
SMILESCSc1cccc(Cn2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C16H15N3S/c1-20-15-9-5-6-13(10-15)11-19-12-16(17-18-19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyVANATWVUHJRQLR-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 86273447
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole?
The IUPAC name of 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole (CID 174984307) is 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole.
What is the SMILES notation for 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole?
The canonical SMILES for 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole is CSc1cccc(Cn2cc(-c3ccccc3)nn2)c1.
What is the InChIKey of 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole?
The InChIKey is VANATWVUHJRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-20-15-9-5-6-13(10-15)11-19-12-16(17-18-19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3.
What are the key properties of 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole?
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole has a molecular weight of 281.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole is sourced from PubChem (CID 174984307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).