2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

C22H25N7O3S2 — CID 27807108

IUPAC2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)n2n1
InChIInChI=1S/C22H25N7O3S2/c1-15-18(16(2)29-21(24-15)25-22(26-29)33-3)8-9-20(30)27-10-12-28(13-11-27)34(31,32)19-7-5-4-6-17(19)14-23/h4-7H,8-13H2,1-3H3
InChIKeyAJQPRYUBERMPNH-UHFFFAOYSA-N
MW499.62 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27807108) has the molecular formula C22H25N7O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27807108
Molecular FormulaC22H25N7O3S2
Molecular Weight499.62 g/mol
Exact Mass499.15
IUPAC Name2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)n2n1
InChIInChI=1S/C22H25N7O3S2/c1-15-18(16(2)29-21(24-15)25-22(26-29)33-3)8-9-20(30)27-10-12-28(13-11-27)34(31,32)19-7-5-4-6-17(19)14-23/h4-7H,8-13H2,1-3H3
InChIKeyAJQPRYUBERMPNH-UHFFFAOYSA-N
XLogP1.80
TPSA124.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 31328450
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 30337194
1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 17392294
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 24550756
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
N-[1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41247054
ethyl 3-[7-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098394
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26004165
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 27807108) is 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is CSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)n2n1.
What is the InChIKey of 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is AJQPRYUBERMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2/c1-15-18(16(2)29-21(24-15)25-22(26-29)33-3)8-9-20(30)27-10-12-28(13-11-27)34(31,32)19-7-5-4-6-17(19)14-23/h4-7H,8-13H2,1-3H3.
What are the key properties of 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 499.62 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27807108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).