3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

About 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 8895330) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name	3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID	8895330
Molecular Formula	C22H28N6OS
Molecular Weight	424.57 g/mol
Exact Mass	424.20
IUPAC Name	3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILES	Cc1nc2nc(=S)[nH]n2c(C)c1CCC(=O)NCc1ccc(CN2CCCC2)cc1
InChI	InChI=1S/C22H28N6OS/c1-15-19(16(2)28-21(24-15)25-22(30)26-28)9-10-20(29)23-13-17-5-7-18(8-6-17)14-27-11-3-4-12-27/h5-8H,3-4,9-14H2,1-2H3,(H,23,29)(H,26,30)
InChIKey	CTFPVRJDPQUGPO-UHFFFAOYSA-N
XLogP	3.25
TPSA	78.32 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The IUPAC name of 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 8895330) is 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The canonical SMILES for 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1nc2nc(=S)[nH]n2c(C)c1CCC(=O)NCc1ccc(CN2CCCC2)cc1.

What is the InChIKey of 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

The InChIKey is CTFPVRJDPQUGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15-19(16(2)28-21(24-15)25-22(30)26-28)9-10-20(29)23-13-17-5-7-18(8-6-17)14-27-11-3-4-12-27/h5-8H,3-4,9-14H2,1-2H3,(H,23,29)(H,26,30).

What are the key properties of 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?

3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,7-dimethyl-2-sulfanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 8895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).