4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H10ClN7S — CID 62870014

IUPAC4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSc1cccc(Nc2nc(Cl)nc(-n3cncn3)n2)c1
InChIInChI=1S/C12H10ClN7S/c1-21-9-4-2-3-8(5-9)16-11-17-10(13)18-12(19-11)20-7-14-6-15-20/h2-7H,1H3,(H,16,17,18,19)
InChIKeyRXNLBJSYQUVIDT-UHFFFAOYSA-N
MW319.78 g/mol
LogP2.57
Rot. Bonds4

About 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62870014) has the molecular formula C12H10ClN7S and a molecular weight of 319.78 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62870014
Molecular FormulaC12H10ClN7S
Molecular Weight319.78 g/mol
Exact Mass319.04
IUPAC Name4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSc1cccc(Nc2nc(Cl)nc(-n3cncn3)n2)c1
InChIInChI=1S/C12H10ClN7S/c1-21-9-4-2-3-8(5-9)16-11-17-10(13)18-12(19-11)20-7-14-6-15-20/h2-7H,1H3,(H,16,17,18,19)
InChIKeyRXNLBJSYQUVIDT-UHFFFAOYSA-N
XLogP2.57
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-chloro-N-(3-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868168
4-chloro-N-(4-chloro-3-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62862884
4-chloro-N-(4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868495
4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 106192337
2-N-(3,4-difluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80736972
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 62863509
4-N-(3,5-dichlorophenyl)-2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 110190045
[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80924310
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 62864023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62870014) is 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CSc1cccc(Nc2nc(Cl)nc(-n3cncn3)n2)c1.
What is the InChIKey of 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is RXNLBJSYQUVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN7S/c1-21-9-4-2-3-8(5-9)16-11-17-10(13)18-12(19-11)20-7-14-6-15-20/h2-7H,1H3,(H,16,17,18,19).
What are the key properties of 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 319.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfanylphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62870014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).