2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine

C21H23N9S — CID 42925578

IUPAC2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1-n1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1
InChIInChI=1S/C21H23N9S/c1-13-8-5-6-10-16(13)30-18(15-9-7-11-23-12-15)27-28-21(30)31-14(2)17-24-19(22)26-20(25-17)29(3)4/h5-12,14H,1-4H3,(H2,22,24,25,26)
InChIKeyVYQIMRDJYAQJAU-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.32
Rot. Bonds6

About 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 42925578) has the molecular formula C21H23N9S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID42925578
Molecular FormulaC21H23N9S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1-n1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1
InChIInChI=1S/C21H23N9S/c1-13-8-5-6-10-16(13)30-18(15-9-7-11-23-12-15)27-28-21(30)31-14(2)17-24-19(22)26-20(25-17)29(3)4/h5-12,14H,1-4H3,(H2,22,24,25,26)
InChIKeyVYQIMRDJYAQJAU-UHFFFAOYSA-N
XLogP3.32
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42891884
2-N,2-N-dimethyl-6-[1-(2-methylphenyl)sulfanylethyl]-1,3,5-triazine-2,4-diamine
CID 47357389
6-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 51279678
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55458327
3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42884704
6-[1-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658459
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (CID 42925578) is 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1-n1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VYQIMRDJYAQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9S/c1-13-8-5-6-10-16(13)30-18(15-9-7-11-23-12-15)27-28-21(30)31-14(2)17-24-19(22)26-20(25-17)29(3)4/h5-12,14H,1-4H3,(H2,22,24,25,26).
What are the key properties of 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 433.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42925578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).