3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C19H21N7O2 — CID 56709135

IUPAC3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCNc1ncc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cn1
InChIInChI=1S/C19H21N7O2/c1-20-18-21-11-14(12-22-18)17(27)25-9-7-13(8-10-25)16-23-24-19(28)26(16)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,20,21,22)
InChIKeyZVPWCNVHTSUSDC-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.41
Rot. Bonds4

About 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 56709135) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID56709135
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCNc1ncc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cn1
InChIInChI=1S/C19H21N7O2/c1-20-18-21-11-14(12-22-18)17(27)25-9-7-13(8-10-25)16-23-24-19(28)26(16)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,20,21,22)
InChIKeyZVPWCNVHTSUSDC-UHFFFAOYSA-N
XLogP1.41
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
3-[1-(2-ethoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809875
6-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56708356
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 122172189
4-phenyl-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809903
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890697
4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890702
4-(4-methylphenyl)-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91906953
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91890655
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91809967
3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56719208
3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95222667

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 56709135) is 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is CNc1ncc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cn1.
What is the InChIKey of 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZVPWCNVHTSUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-20-18-21-11-14(12-22-18)17(27)25-9-7-13(8-10-25)16-23-24-19(28)26(16)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,20,21,22).
What are the key properties of 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 379.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56709135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).