(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C14H13FN4O2 — CID 135933648

IUPAC(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccc(F)cc2)n2nc(C)nc2N1
InChIInChI=1S/C14H13FN4O2/c1-7-11(13(20)21)12(9-3-5-10(15)6-4-9)19-14(16-7)17-8(2)18-19/h3-6,12H,1-2H3,(H,20,21)(H,16,17,18)/t12-/m1/s1
InChIKeyUYGVZJCQROHSCM-GFCCVEGCSA-N
MW288.28 g/mol
LogP2.10
Rot. Bonds2

About (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 135933648) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID135933648
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)[C@@H](c2ccc(F)cc2)n2nc(C)nc2N1
InChIInChI=1S/C14H13FN4O2/c1-7-11(13(20)21)12(9-3-5-10(15)6-4-9)19-14(16-7)17-8(2)18-19/h3-6,12H,1-2H3,(H,20,21)(H,16,17,18)/t12-/m1/s1
InChIKeyUYGVZJCQROHSCM-GFCCVEGCSA-N
XLogP2.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135773717
ethyl 7-(4-ethylphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135779307
[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 136792427
(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
(7R)-2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711283
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
2,7-bis(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575348
(7R)-N,N-diethyl-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135591582
7-(4-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876680
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 135933648) is (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)[C@@H](c2ccc(F)cc2)n2nc(C)nc2N1.
What is the InChIKey of (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is UYGVZJCQROHSCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-7-11(13(20)21)12(9-3-5-10(15)6-4-9)19-14(16-7)17-8(2)18-19/h3-6,12H,1-2H3,(H,20,21)(H,16,17,18)/t12-/m1/s1.
What are the key properties of (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 135933648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).