2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C12H11ClN6S — CID 169499131

IUPAC2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(C)c(Cl)c3)nc2n1
InChIInChI=1S/C12H11ClN6S/c1-6-3-4-7(5-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyJERDNIFAABAWQT-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.45
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499131) has the molecular formula C12H11ClN6S and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499131
Molecular FormulaC12H11ClN6S
Molecular Weight306.78 g/mol
Exact Mass306.05
IUPAC Name2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(C)c(Cl)c3)nc2n1
InChIInChI=1S/C12H11ClN6S/c1-6-3-4-7(5-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyJERDNIFAABAWQT-UHFFFAOYSA-N
XLogP2.45
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499406
2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499051
2-(3-chloro-4-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499420
2-(2,6-difluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499310
2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499436
2-(5-chloro-2-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499369
2-(2-methoxypyrimidin-5-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499689
2-(2-methyl-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499173
2-(2-methylpyrazol-3-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499415
2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499259
5-methylsulfanyl-2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499194
2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499659

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499131) is 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1nc(N)n2nc(-c3ccc(C)c(Cl)c3)nc2n1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is JERDNIFAABAWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6S/c1-6-3-4-7(5-8(6)13)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 306.78 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).