4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole

C12H12N6OS — CID 96525683

IUPAC4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole
SMILESC[S@](=O)c1nncn1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12N6OS/c1-20(19)12-15-13-9-17(12)8-10-7-14-18(16-10)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/t20-/m0/s1
InChIKeyUROMDRMXMPZXIL-FQEVSTJZSA-N
MW288.34 g/mol
LogP0.64
Rot. Bonds4

About 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole

4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole (PubChem CID 96525683) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole.

Molecular Properties

Compound Name4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole
PubChem CID96525683
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole
SMILESC[S@](=O)c1nncn1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12N6OS/c1-20(19)12-15-13-9-17(12)8-10-7-14-18(16-10)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/t20-/m0/s1
InChIKeyUROMDRMXMPZXIL-FQEVSTJZSA-N
XLogP0.64
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 75376279
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
(2-phenyltriazol-4-yl)methyl methanesulfonate
CID 102620900
1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine
CID 95284429
4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 96525687
(5S)-5-methyl-5-phenyl-3-[(2-phenyltriazol-4-yl)methyl]imidazolidine-2,4-dione
CID 52526860
1-[(2-phenyltriazol-4-yl)methyl]piperazine;hydrochloride
CID 119904272
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
6-bromo-3-[(2-phenyltriazol-4-yl)methyl]quinazolin-4-one
CID 46457990
4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
CID 96531540
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole?
The IUPAC name of 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole (CID 96525683) is 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole.
What is the SMILES notation for 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole?
The canonical SMILES for 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole is C[S@](=O)c1nncn1Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole?
The InChIKey is UROMDRMXMPZXIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-20(19)12-15-13-9-17(12)8-10-7-14-18(16-10)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole?
4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole has a molecular weight of 288.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole is sourced from PubChem (CID 96525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).