(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C13H11ClN4O2S — CID 135952455

IUPAC(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C=C(C(=O)O)N2
InChIInChI=1S/C13H11ClN4O2S/c1-21-13-16-12-15-9(11(19)20)6-10(18(12)17-13)7-3-2-4-8(14)5-7/h2-6,10H,1H3,(H,19,20)(H,15,16,17)/t10-/m1/s1
InChIKeyWXZTUUSNIPTKHA-SNVBAGLBSA-N
MW322.78 g/mol
LogP2.64
Rot. Bonds3

About (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135952455) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135952455
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C=C(C(=O)O)N2
InChIInChI=1S/C13H11ClN4O2S/c1-21-13-16-12-15-9(11(19)20)6-10(18(12)17-13)7-3-2-4-8(14)5-7/h2-6,10H,1H3,(H,19,20)(H,15,16,17)/t10-/m1/s1
InChIKeyWXZTUUSNIPTKHA-SNVBAGLBSA-N
XLogP2.64
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882669
(7R)-7-(2-hydroxynaphthalen-1-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719545
(8aS,9R)-9-(3-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2036782
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
(7S)-7-(3,4-dihydroxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136676014
(7S)-7-(3-chlorophenyl)-3-[(4-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698518
7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135817166
(7R)-7-(3-chlorophenyl)-3-[(3-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721699
(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136832305
(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
(7R)-7-(3-chlorophenyl)-3-[(2-methoxyphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136722025
(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719522

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135952455) is (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is CSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C=C(C(=O)O)N2.
What is the InChIKey of (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is WXZTUUSNIPTKHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-21-13-16-12-15-9(11(19)20)6-10(18(12)17-13)7-3-2-4-8(14)5-7/h2-6,10H,1H3,(H,19,20)(H,15,16,17)/t10-/m1/s1.
What are the key properties of (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 322.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135952455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).