N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide

C19H18FN5O — CID 135814079

IUPACN-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18FN5O/c1-12(26)23-16-8-4-14(5-9-16)18-10-17(13-2-6-15(20)7-3-13)24-19-21-11-22-25(18)19/h2-9,11,17-18H,10H2,1H3,(H,23,26)(H,21,22,24)/t17-,18-/m1/s1
InChIKeySIRYZTYWTSKHBF-QZTJIDSGSA-N
MW351.39 g/mol
LogP3.52
Rot. Bonds3

About N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide

N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide (PubChem CID 135814079) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
PubChem CID135814079
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC NameN-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H18FN5O/c1-12(26)23-16-8-4-14(5-9-16)18-10-17(13-2-6-15(20)7-3-13)24-19-21-11-22-25(18)19/h2-9,11,17-18H,10H2,1H3,(H,23,26)(H,21,22,24)/t17-,18-/m1/s1
InChIKeySIRYZTYWTSKHBF-QZTJIDSGSA-N
XLogP3.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide with MolForge

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Related Compounds

(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
(5S,7R)-7-(4-fluorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667722
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135682847
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide (CID 135814079) is N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1.
What is the InChIKey of N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide?
The InChIKey is SIRYZTYWTSKHBF-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12(26)23-16-8-4-14(5-9-16)18-10-17(13-2-6-15(20)7-3-13)24-19-21-11-22-25(18)19/h2-9,11,17-18H,10H2,1H3,(H,23,26)(H,21,22,24)/t17-,18-/m1/s1.
What are the key properties of N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide?
N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide has a molecular weight of 351.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide is sourced from PubChem (CID 135814079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).