2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

C27H28N8S — CID 24663806

About 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663806) has the molecular formula C27H28N8S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 24663806
• Molecular Formula: C27H28N8S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
• SMILES: CC(C)c1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S
• InChI: InChI=1S/C27H28N8S/c1-20(2)23-7-3-4-8-24(23)35-26(22-6-5-10-29-18-22)31-34(27(35)36)19-32-12-14-33(15-13-32)25-16-21(17-28)9-11-30-25/h3-11,16,18,20H,12-15,19H2,1-2H3
• InChIKey: UECIBXWACKYFNU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 78.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663806) is 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)c1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S.

What is the InChIKey of 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

The InChIKey is UECIBXWACKYFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8S/c1-20(2)23-7-3-4-8-24(23)35-26(22-6-5-10-29-18-22)31-34(27(35)36)19-32-12-14-33(15-13-32)25-16-21(17-28)9-11-30-25/h3-11,16,18,20H,12-15,19H2,1-2H3.

What are the key properties of 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?

2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 496.64 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-propan-2-ylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).