6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

C21H22N6O2 — CID 139268287

IUPAC6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N6O2/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)18-11-19(28)26-20(25-18)16-5-3-2-4-6-16/h2-10,12-14,18,20,25H,11H2,1H3,(H,24,29)(H,26,28)
InChIKeyVCNBTUBKVXDQKZ-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.62
Rot. Bonds5

About 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide

6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 139268287) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
PubChem CID139268287
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N6O2/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)18-11-19(28)26-20(25-18)16-5-3-2-4-6-16/h2-10,12-14,18,20,25H,11H2,1H3,(H,24,29)(H,26,28)
InChIKeyVCNBTUBKVXDQKZ-UHFFFAOYSA-N
XLogP1.62
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide (CID 139268287) is 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is CC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
The InChIKey is VCNBTUBKVXDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14(15-7-9-17(10-8-15)27-13-22-12-23-27)24-21(29)18-11-19(28)26-20(25-18)16-5-3-2-4-6-16/h2-10,12-14,18,20,25H,11H2,1H3,(H,24,29)(H,26,28).
What are the key properties of 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide?
6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).