4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole

C10H11N3OS — CID 3088005

IUPAC4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1S(C)=O
InChIInChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)15(2)14/h3-7H,1-2H3
InChIKeyLXHVERNYCANDQP-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole

4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole (PubChem CID 3088005) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
PubChem CID3088005
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1S(C)=O
InChIInChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)15(2)14/h3-7H,1-2H3
InChIKeyLXHVERNYCANDQP-UHFFFAOYSA-N
XLogP1.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane
CID 5057211
2-(4-methyl-5-sulfino-1,2,4-triazol-3-yl)benzoic acid
CID 58721478
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
CID 134122368
4-hydroxy-3,5-diphenyl-1,2,4-triazole
CID 14382453
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
CID 154425168
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
1-[ethyl-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 111334174

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole (CID 3088005) is 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole is Cn1c(-c2ccccc2)nnc1S(C)=O.
What is the InChIKey of 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
The InChIKey is LXHVERNYCANDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)15(2)14/h3-7H,1-2H3.
What are the key properties of 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole?
4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole has a molecular weight of 221.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 3088005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).