3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine

C18H23N7S — CID 168958570

IUPAC3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSc1nc(N2CCNCC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H23N7S/c1-2-12-26-18-20-16(24-10-8-19-9-11-24)15-17(21-18)25(23-22-15)13-14-6-4-3-5-7-14/h3-7,19H,2,8-13H2,1H3
InChIKeyLXRASJZJUDTNFM-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.18
Rot. Bonds6

About 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine

3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine (PubChem CID 168958570) has the molecular formula C18H23N7S and a molecular weight of 369.50 g/mol. Its IUPAC name is 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine
PubChem CID168958570
Molecular FormulaC18H23N7S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC Name3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSc1nc(N2CCNCC2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H23N7S/c1-2-12-26-18-20-16(24-10-8-19-9-11-24)15-17(21-18)25(23-22-15)13-14-6-4-3-5-7-14/h3-7,19H,2,8-13H2,1H3
InChIKeyLXRASJZJUDTNFM-UHFFFAOYSA-N
XLogP2.18
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine
CID 177260584
3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 134131402
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 137317283
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 155564301
1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538
3-benzyl-5-[(3R)-1-heptanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740545

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine (CID 168958570) is 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine is CCCSc1nc(N2CCNCC2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The InChIKey is LXRASJZJUDTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7S/c1-2-12-26-18-20-16(24-10-8-19-9-11-24)15-17(21-18)25(23-22-15)13-14-6-4-3-5-7-14/h3-7,19H,2,8-13H2,1H3.
What are the key properties of 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine has a molecular weight of 369.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 168958570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).