2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C13H11ClN6S — CID 62867733

IUPAC2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(C)c1
InChIInChI=1S/C13H11ClN6S/c1-8-3-4-10(9(2)5-8)21-13-18-11(14)17-12(19-13)20-7-15-6-16-20/h3-7H,1-2H3
InChIKeyQUJYJUCKALOSRV-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.87
Rot. Bonds3

About 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 62867733) has the molecular formula C13H11ClN6S and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID62867733
Molecular FormulaC13H11ClN6S
Molecular Weight318.79 g/mol
Exact Mass318.05
IUPAC Name2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(C)c1
InChIInChI=1S/C13H11ClN6S/c1-8-3-4-10(9(2)5-8)21-13-18-11(14)17-12(19-13)20-7-15-6-16-20/h3-7H,1-2H3
InChIKeyQUJYJUCKALOSRV-UHFFFAOYSA-N
XLogP2.87
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62866348
2-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 102925195
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]-4-methyl-1,3-thiazole
CID 55124967
4-chloro-6-(2,4-dimethylphenyl)sulfanyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 62867894
2-chloro-4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 107780778
2,4-dichloro-6-(2,5-dimethylphenyl)sulfanyl-1,3,5-triazine
CID 62869932
[4-(4-methylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80925315
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-ethyl-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868704
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 106192337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 62867733) is 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is Cc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(C)c1.
What is the InChIKey of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is QUJYJUCKALOSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6S/c1-8-3-4-10(9(2)5-8)21-13-18-11(14)17-12(19-13)20-7-15-6-16-20/h3-7H,1-2H3.
What are the key properties of 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 318.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethylphenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 62867733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).