(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15FN4S — CID 136904920

IUPAC(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C18H15FN4S/c1-24-18-21-17-20-15(12-5-3-2-4-6-12)11-16(23(17)22-18)13-7-9-14(19)10-8-13/h2-11,16H,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCVTXGQVFZVMYEC-INIZCTEOSA-N
MW338.41 g/mol
LogP4.20
Rot. Bonds3

About (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136904920) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136904920
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C18H15FN4S/c1-24-18-21-17-20-15(12-5-3-2-4-6-12)11-16(23(17)22-18)13-7-9-14(19)10-8-13/h2-11,16H,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCVTXGQVFZVMYEC-INIZCTEOSA-N
XLogP4.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616263
(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 684789
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 135970556
3-[(7R)-5-(4-fluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 135814179
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546871
N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745549
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 135897972
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136915736
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4680782

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136904920) is (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CVTXGQVFZVMYEC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN4S/c1-24-18-21-17-20-15(12-5-3-2-4-6-12)11-16(23(17)22-18)13-7-9-14(19)10-8-13/h2-11,16H,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 338.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-fluorophenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136904920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).