6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C27H26N4O — CID 137226653

IUPAC6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCCCCC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C27H26N4O/c1-18-8-10-21(11-9-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-14-12-20(13-15-22)19-6-4-2-3-5-7-19/h6,8-17H,2-5,7H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyDZEVBPUCFSCTNP-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.15
Rot. Bonds4

About 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226653) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226653
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCCCCC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C27H26N4O/c1-18-8-10-21(11-9-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-14-12-20(13-15-22)19-6-4-2-3-5-7-19/h6,8-17H,2-5,7H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyDZEVBPUCFSCTNP-UHFFFAOYSA-N
XLogP6.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(8-fluoronaphthalen-2-yl)-3-[2-methyl-1-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyridin-2-one
CID 137477709
6-(6,8-difluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one
CID 137478291
6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-2-yl]-1H-pyridin-2-one
CID 137487318
6-(8-fluoronaphthalen-2-yl)-3-[3-(1H-1,2,4-triazol-5-yl)pentan-3-yl]-1H-pyridin-2-one
CID 164619977
1H-1,2,4-triazol-3-yl-N-[(4-phenylphenyl)ethyl]carboxamide
CID 3653051
3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one
CID 72841368
8-(2-Ethyl-1,2,4-triazol-3-yl)-2-fluoro-7-[4-(methylaminomethyl)phenyl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
CID 89414595
2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
CID 89414622
2-fluoro-7-[4-(methylaminomethyl)phenyl]-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
CID 89414644
7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),3,5,9(14)-tetraen-12-one
CID 89414669
7-[4-[(dimethylamino)methyl]phenyl]-2-fluoro-8-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
CID 89414730
6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one
CID 137477917

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226653) is 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(C4=CCCCCC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1.
What is the InChIKey of 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is DZEVBPUCFSCTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-18-8-10-21(11-9-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-14-12-20(13-15-22)19-6-4-2-3-5-7-19/h6,8-17H,2-5,7H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 422.53 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclohepten-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).