2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C22H28N6S — CID 139819380

IUPAC2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1CN(c2cc(Sc3ccccc3)nc3nc(C4CCCCC4)nn23)CCN1
InChIInChI=1S/C22H28N6S/c1-16-15-27(13-12-23-16)20-14-19(29-18-10-6-3-7-11-18)24-22-25-21(26-28(20)22)17-8-4-2-5-9-17/h3,6-7,10-11,14,16-17,23H,2,4-5,8-9,12-13,15H2,1H3
InChIKeyIKZRBTHFLRUFEC-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.12
Rot. Bonds4

About 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 139819380) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID139819380
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1CN(c2cc(Sc3ccccc3)nc3nc(C4CCCCC4)nn23)CCN1
InChIInChI=1S/C22H28N6S/c1-16-15-27(13-12-23-16)20-14-19(29-18-10-6-3-7-11-18)24-22-25-21(26-28(20)22)17-8-4-2-5-9-17/h3,6-7,10-11,14,16-17,23H,2,4-5,8-9,12-13,15H2,1H3
InChIKeyIKZRBTHFLRUFEC-UHFFFAOYSA-N
XLogP4.12
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

2-cyclohexyl-5,7-di(piperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139819312
N,N-diethyl-7-(3-methylpiperazin-1-yl)-2-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine;dihydrochloride
CID 139819340
5-(cyclohexylmethoxy)-7-(3-methylpiperazin-1-yl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;hydrate;dihydrochloride
CID 139819375
(3R)-1-(4-cyclohexylphenyl)-3-methylpiperazine
CID 11543442
5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole
CID 21454038
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
2-cyclohexyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 163488549
5-[(3R)-3-methylpiperazin-1-yl]-4-phenylthiadiazole
CID 59511231
3-methyl-1-naphthalen-2-ylpiperazine
CID 55104948
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
(3R)-3-methyl-1-(4-methyl-1-phenylimidazol-2-yl)piperazine
CID 106553924

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 139819380) is 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CC1CN(c2cc(Sc3ccccc3)nc3nc(C4CCCCC4)nn23)CCN1.
What is the InChIKey of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IKZRBTHFLRUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6S/c1-16-15-27(13-12-23-16)20-14-19(29-18-10-6-3-7-11-18)24-22-25-21(26-28(20)22)17-8-4-2-5-9-17/h3,6-7,10-11,14,16-17,23H,2,4-5,8-9,12-13,15H2,1H3.
What are the key properties of 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 408.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-(3-methylpiperazin-1-yl)-5-phenylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 139819380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).