5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C20H28N6S+2 — CID 9171055

IUPAC5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(C[NH+]3CC[NH+](Cc4ccccc4C)CC3)nc2n1
InChIInChI=1S/C20H26N6S/c1-15-6-4-5-7-18(15)13-23-8-10-24(11-9-23)14-25-20(27)26-17(3)12-16(2)21-19(26)22-25/h4-7,12H,8-11,13-14H2,1-3H3/p+2
InChIKeyAHXWXVBAMBTMPI-UHFFFAOYSA-P
MW384.55 g/mol
LogP0.13
Rot. Bonds4

About 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9171055) has the molecular formula C20H28N6S+2 and a molecular weight of 384.55 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID9171055
Molecular FormulaC20H28N6S+2
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(C[NH+]3CC[NH+](Cc4ccccc4C)CC3)nc2n1
InChIInChI=1S/C20H26N6S/c1-15-6-4-5-7-18(15)13-23-8-10-24(11-9-23)14-25-20(27)26-17(3)12-16(2)21-19(26)22-25/h4-7,12H,8-11,13-14H2,1-3H3/p+2
InChIKeyAHXWXVBAMBTMPI-UHFFFAOYSA-P
XLogP0.13
TPSA44.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione 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-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9280003
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
methyl (2S,4R)-1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938034
5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9332029
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9171055) is 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1cc(C)n2c(=S)n(C[NH+]3CC[NH+](Cc4ccccc4C)CC3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is AHXWXVBAMBTMPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N6S/c1-15-6-4-5-7-18(15)13-23-8-10-24(11-9-23)14-25-20(27)26-17(3)12-16(2)21-19(26)22-25/h4-7,12H,8-11,13-14H2,1-3H3/p+2.
What are the key properties of 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 384.55 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9171055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).