2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C10H7ClN4OS — CID 62898097

IUPAC2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2cccc(Cl)c2C#N)n[nH]c1=O
InChIInChI=1S/C10H7ClN4OS/c1-15-9(16)13-14-10(15)17-8-4-2-3-7(11)6(8)5-12/h2-4H,1H3,(H,13,16)
InChIKeyLZRHHUDBIJKNMU-UHFFFAOYSA-N
MW266.71 g/mol
LogP1.78
Rot. Bonds2

About 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 62898097) has the molecular formula C10H7ClN4OS and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID62898097
Molecular FormulaC10H7ClN4OS
Molecular Weight266.71 g/mol
Exact Mass266.00
IUPAC Name2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2cccc(Cl)c2C#N)n[nH]c1=O
InChIInChI=1S/C10H7ClN4OS/c1-15-9(16)13-14-10(15)17-8-4-2-3-7(11)6(8)5-12/h2-4H,1H3,(H,13,16)
InChIKeyLZRHHUDBIJKNMU-UHFFFAOYSA-N
XLogP1.78
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817987
2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497072
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204
2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497910
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114063895
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066456
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55131511
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 62898097) is 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1c(Sc2cccc(Cl)c2C#N)n[nH]c1=O.
What is the InChIKey of 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is LZRHHUDBIJKNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4OS/c1-15-9(16)13-14-10(15)17-8-4-2-3-7(11)6(8)5-12/h2-4H,1H3,(H,13,16).
What are the key properties of 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 266.71 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 62898097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).