(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C24H25N7O2S — CID 41244606

IUPAC(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H25N7O2S/c1-3-34-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)17-8-10-18(33-2)11-9-17/h4-11,16H,3,12-15H2,1-2H3
InChIKeyMKCFHYVNAKAOKD-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.29
Rot. Bonds6

About (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 41244606) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID41244606
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H25N7O2S/c1-3-34-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)17-8-10-18(33-2)11-9-17/h4-11,16H,3,12-15H2,1-2H3
InChIKeyMKCFHYVNAKAOKD-UHFFFAOYSA-N
XLogP3.29
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 41245297
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41245233
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409
[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41244400
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 41244606) is (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1.
What is the InChIKey of (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is MKCFHYVNAKAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-3-34-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)17-8-10-18(33-2)11-9-17/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 475.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 41244606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).