3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine

C10H5ClF6N4O2S — CID 103596081

IUPAC3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1nc(C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5ClF6N4O2S/c1-24(22,23)8-19-7(10(15,16)17)20-21(8)6-5(11)2-4(3-18-6)9(12,13)14/h2-3H,1H3
InChIKeyMDPYGVRMENUKPE-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.76
Rot. Bonds2

About 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 103596081) has the molecular formula C10H5ClF6N4O2S and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID103596081
Molecular FormulaC10H5ClF6N4O2S
Molecular Weight394.68 g/mol
Exact Mass393.97
IUPAC Name3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1nc(C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H5ClF6N4O2S/c1-24(22,23)8-19-7(10(15,16)17)20-21(8)6-5(11)2-4(3-18-6)9(12,13)14/h2-3H,1H3
InChIKeyMDPYGVRMENUKPE-UHFFFAOYSA-N
XLogP2.76
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 61237757
3-chloro-2-(5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 54945268
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]methanol
CID 66439207
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 43168599
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 4256021
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-3-yl]-2,2,2-trifluoroethanone
CID 24959859
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-amine
CID 14821018
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-sulfonyl chloride
CID 43531727
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3851582
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 66438811
3-chloro-2-[5-fluoro-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)pyridine
CID 134159163

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine (CID 103596081) is 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1nc(C(F)(F)F)nn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is MDPYGVRMENUKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6N4O2S/c1-24(22,23)8-19-7(10(15,16)17)20-21(8)6-5(11)2-4(3-18-6)9(12,13)14/h2-3H,1H3.
What are the key properties of 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 394.68 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 103596081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).