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

C15H14ClN5O3 — CID 3241168

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyDSPUKMKYQRWHSM-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.42
Rot. Bonds4

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

methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 3241168) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID3241168
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyDSPUKMKYQRWHSM-UHFFFAOYSA-N
XLogP1.42
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 3241168) is methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is COC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is DSPUKMKYQRWHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-9(15(23)24-2)20-8-17-13-12(14(20)22)18-19-21(13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 347.76 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 3241168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).