N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

C20H17ClFN5O — CID 3709354

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H17ClFN5O/c1-2-18(28)24-19-25-20-23-16(12-3-7-14(21)8-4-12)11-17(27(20)26-19)13-5-9-15(22)10-6-13/h3-11,17H,2H2,1H3,(H2,23,24,25,26,28)
InChIKeyXOSANJAIWKZBHK-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.48
Rot. Bonds4

About N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (PubChem CID 3709354) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
PubChem CID3709354
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H17ClFN5O/c1-2-18(28)24-19-25-20-23-16(12-3-7-14(21)8-4-12)11-17(27(20)26-19)13-5-9-15(22)10-6-13/h3-11,17H,2H2,1H3,(H2,23,24,25,26,28)
InChIKeyXOSANJAIWKZBHK-UHFFFAOYSA-N
XLogP4.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2834904
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CID 135546871
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CID 2903933
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CID 664940
CID 2921551
CID 2921551
CID 2921619
CID 2921619
CID 135546840
CID 135546840
CID 661898
CID 661898
CID 5133593
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CID 2952254
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CID 3295594
CID 3295594

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (CID 3709354) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is CCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The InChIKey is XOSANJAIWKZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-2-18(28)24-19-25-20-23-16(12-3-7-14(21)8-4-12)11-17(27(20)26-19)13-5-9-15(22)10-6-13/h3-11,17H,2H2,1H3,(H2,23,24,25,26,28).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide has a molecular weight of 397.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 3709354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).