1-phenyl-4-(phenylsulfanylmethyl)triazole

C15H13N3S — CID 12636773

IUPAC1-phenyl-4-(phenylsulfanylmethyl)triazole
SMILESc1ccc(SCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-14(8-4-1)18-11-13(16-17-18)12-19-15-9-5-2-6-10-15/h1-11H,12H2
InChIKeyAJIIDHYCTIHNRI-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.56
Rot. Bonds4

About 1-phenyl-4-(phenylsulfanylmethyl)triazole

1-phenyl-4-(phenylsulfanylmethyl)triazole (PubChem CID 12636773) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-phenyl-4-(phenylsulfanylmethyl)triazole.

Molecular Properties

Compound Name1-phenyl-4-(phenylsulfanylmethyl)triazole
PubChem CID12636773
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name1-phenyl-4-(phenylsulfanylmethyl)triazole
SMILESc1ccc(SCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H13N3S/c1-3-7-14(8-4-1)18-11-13(16-17-18)12-19-15-9-5-2-6-10-15/h1-11H,12H2
InChIKeyAJIIDHYCTIHNRI-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Phenylsulfanylmethyl)triazol-1-yl]benzenesulfonamide
CID 134149666
[3-(4-Thiophen-2-yltriazol-1-yl)phenyl]boronic acid
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4-ethyl-1-phenyl-1H-1,2,3-triazole
CID 53244246
1-Benzyl-4-[(phenylsulfanyl)methyl]-1h-1,2,3-triazole
CID 16745960
1-Phenyl-4-vinyl-1H-1,2,3-triazole
CID 53473125
1H-1,2,3-Triazole, 4-methyl-1-phenyl-
CID 281035
4-[(1-Phenyltriazol-4-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 172434098
1-[[1-(4-Methylsulfonylphenyl)triazol-4-yl]methyl]-4-phenylsulfanylpiperidine
CID 172434112
4-(2,4-Difluorophenyl)-1-(4-methylsulfanylphenyl)triazole
CID 172437706
4-[(4-Fluorophenyl)selanylmethyl]-1-phenyltriazole
CID 172458075
1-Methyl-3-phenyltriazol-1-ium-4-thiolate
CID 12211684
4-[(Phenylsulfanyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-1h-1,2,3-triazole
CID 139593838

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(phenylsulfanylmethyl)triazole?
The IUPAC name of 1-phenyl-4-(phenylsulfanylmethyl)triazole (CID 12636773) is 1-phenyl-4-(phenylsulfanylmethyl)triazole.
What is the SMILES notation for 1-phenyl-4-(phenylsulfanylmethyl)triazole?
The canonical SMILES for 1-phenyl-4-(phenylsulfanylmethyl)triazole is c1ccc(SCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of 1-phenyl-4-(phenylsulfanylmethyl)triazole?
The InChIKey is AJIIDHYCTIHNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-3-7-14(8-4-1)18-11-13(16-17-18)12-19-15-9-5-2-6-10-15/h1-11H,12H2.
What are the key properties of 1-phenyl-4-(phenylsulfanylmethyl)triazole?
1-phenyl-4-(phenylsulfanylmethyl)triazole has a molecular weight of 267.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(phenylsulfanylmethyl)triazole is sourced from PubChem (CID 12636773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).