ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

C16H16ClN5O3 — CID 3241944

IUPACethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H16ClN5O3/c1-3-25-16(24)10(2)21-9-18-14-13(15(21)23)19-20-22(14)8-11-4-6-12(17)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYWILDHKVGNZISD-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 3241944) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID3241944
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Nameethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H16ClN5O3/c1-3-25-16(24)10(2)21-9-18-14-13(15(21)23)19-20-22(14)8-11-4-6-12(17)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyYWILDHKVGNZISD-UHFFFAOYSA-N
XLogP1.81
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40516641
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 43935906
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 3241944) is ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is YWILDHKVGNZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-3-25-16(24)10(2)21-9-18-14-13(15(21)23)19-20-22(14)8-11-4-6-12(17)7-5-11/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 361.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 3241944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).