2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide

C17H19ClN6OS — CID 7160765

IUPAC2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN6OS/c1-3-23(4-2)14(25)10-26-17-15-16(19-11-20-17)24(22-21-15)9-12-5-7-13(18)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeySQUWDYQSCJAGMQ-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.88
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 7160765) has the molecular formula C17H19ClN6OS and a molecular weight of 390.90 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
PubChem CID7160765
Molecular FormulaC17H19ClN6OS
Molecular Weight390.90 g/mol
Exact Mass390.10
IUPAC Name2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN6OS/c1-3-23(4-2)14(25)10-26-17-15-16(19-11-20-17)24(22-21-15)9-12-5-7-13(18)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeySQUWDYQSCJAGMQ-UHFFFAOYSA-N
XLogP2.88
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7118874
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 42248779
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 18554453
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide (CID 7160765) is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is SQUWDYQSCJAGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6OS/c1-3-23(4-2)14(25)10-26-17-15-16(19-11-20-17)24(22-21-15)9-12-5-7-13(18)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide?
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 390.90 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 7160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).