methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

C16H14FN5O3 — CID 59461506

IUPACmethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2cnnc2n1
InChIInChI=1S/C16H14FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)13-6-12(15(24)25-2)20-16-21-19-8-22(13)16/h3-6,8H,7H2,1-2H3,(H,18,23)
InChIKeyXBKPWMQFMJIMRX-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.29
Rot. Bonds4

About methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate (PubChem CID 59461506) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
PubChem CID59461506
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Namemethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2cnnc2n1
InChIInChI=1S/C16H14FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)13-6-12(15(24)25-2)20-16-21-19-8-22(13)16/h3-6,8H,7H2,1-2H3,(H,18,23)
InChIKeyXBKPWMQFMJIMRX-UHFFFAOYSA-N
XLogP1.29
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate (CID 59461506) is methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2cnnc2n1.
What is the InChIKey of methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The InChIKey is XBKPWMQFMJIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)13-6-12(15(24)25-2)20-16-21-19-8-22(13)16/h3-6,8H,7H2,1-2H3,(H,18,23).
What are the key properties of methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate has a molecular weight of 343.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59461506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).