2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile

C16H10ClF2N5O — CID 171547910

IUPAC2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCn1c(-c2ccccc2C#N)nnc1-c1cc(Cl)cnc1OC(F)F
InChIInChI=1S/C16H10ClF2N5O/c1-24-13(11-5-3-2-4-9(11)7-20)22-23-14(24)12-6-10(17)8-21-15(12)25-16(18)19/h2-6,8,16H,1H3
InChIKeyLLCOYEFIZAPHRV-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.67
Rot. Bonds4

About 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile

2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 171547910) has the molecular formula C16H10ClF2N5O and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID171547910
Molecular FormulaC16H10ClF2N5O
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCn1c(-c2ccccc2C#N)nnc1-c1cc(Cl)cnc1OC(F)F
InChIInChI=1S/C16H10ClF2N5O/c1-24-13(11-5-3-2-4-9(11)7-20)22-23-14(24)12-6-10(17)8-21-15(12)25-16(18)19/h2-6,8,16H,1H3
InChIKeyLLCOYEFIZAPHRV-UHFFFAOYSA-N
XLogP3.67
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile with MolForge

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Related Compounds

5-chloro-2-(difluoromethoxy)-3-[5-(5-fluoro-1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 171547757
(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine
CID 171547781
5-chloro-2-(difluoromethoxy)-3-pyridin-4-ylpyridine
CID 46317934
2-(difluoromethoxy)-5-methylpyridine-3-carbonitrile
CID 131192874
2-(6-chlorofuro[3,2-b]pyridin-3-yl)benzonitrile
CID 171512486
2-(6-methoxy-9-methylpurin-8-yl)benzonitrile
CID 134951945
6-chloro-2-(difluoromethoxy)pyridine-3-carbonitrile
CID 130775319
5-chloro-2-(difluoromethoxy)-N-methylpyridine-3-carboxamide
CID 171547725
2-(1-ethoxyisoquinolin-4-yl)benzonitrile
CID 175518146
5-chloro-3-[4-(difluoromethoxy)anilino]pyridine-2-carbonitrile
CID 177182301
5-chloro-3-(4-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 66692587
5-chloro-2-(difluoromethoxy)pyridine-3-sulfonyl chloride
CID 138675726

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile (CID 171547910) is 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile is Cn1c(-c2ccccc2C#N)nnc1-c1cc(Cl)cnc1OC(F)F.
What is the InChIKey of 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is LLCOYEFIZAPHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N5O/c1-24-13(11-5-3-2-4-9(11)7-20)22-23-14(24)12-6-10(17)8-21-15(12)25-16(18)19/h2-6,8,16H,1H3.
What are the key properties of 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile?
2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 361.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 171547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).