(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H19N5O — CID 136676057

IUPAC(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](/C=C/c2ccccc2)n2ncnc2N1
InChIInChI=1S/C21H19N5O/c1-15-19(20(27)25-17-10-6-3-7-11-17)18(26-21(24-15)22-14-23-26)13-12-16-8-4-2-5-9-16/h2-14,18H,1H3,(H,25,27)(H,22,23,24)/b13-12+/t18-/m0/s1
InChIKeyOOYLGBQFZOFCPY-HHNLSAEISA-N
MW357.42 g/mol
LogP3.87
Rot. Bonds4

About (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136676057) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136676057
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](/C=C/c2ccccc2)n2ncnc2N1
InChIInChI=1S/C21H19N5O/c1-15-19(20(27)25-17-10-6-3-7-11-17)18(26-21(24-15)22-14-23-26)13-12-16-8-4-2-5-9-16/h2-14,18H,1H3,(H,25,27)(H,22,23,24)/b13-12+/t18-/m0/s1
InChIKeyOOYLGBQFZOFCPY-HHNLSAEISA-N
XLogP3.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-5-methyl-N-phenyl-7-[(Z)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136731866
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5182199
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449
(7R)-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1265888
(7R)-5-methyl-7-(1-methylpyrrol-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810983
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922233
5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3245167
(7R)-5-methyl-N-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619456
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
N-(4-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656888

Frequently Asked Questions

What is the IUPAC name of (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136676057) is (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](/C=C/c2ccccc2)n2ncnc2N1.
What is the InChIKey of (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OOYLGBQFZOFCPY-HHNLSAEISA-N. The full InChI is InChI=1S/C21H19N5O/c1-15-19(20(27)25-17-10-6-3-7-11-17)18(26-21(24-15)22-14-23-26)13-12-16-8-4-2-5-9-16/h2-14,18H,1H3,(H,25,27)(H,22,23,24)/b13-12+/t18-/m0/s1.
What are the key properties of (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-methyl-N-phenyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136676057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).