2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one

C16H23N7O2 — CID 162626095

IUPAC2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)[nH]c1=O
InChIInChI=1S/C16H23N7O2/c1-21-16(25)17-13(20-21)15(24)22-9-6-11(7-10-22)14-19-18-12-5-3-2-4-8-23(12)14/h11H,2-10H2,1H3,(H,17,20,25)
InChIKeyNTDMIHNQEULTMB-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.45
Rot. Bonds2

About 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one (PubChem CID 162626095) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
PubChem CID162626095
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)[nH]c1=O
InChIInChI=1S/C16H23N7O2/c1-21-16(25)17-13(20-21)15(24)22-9-6-11(7-10-22)14-19-18-12-5-3-2-4-8-23(12)14/h11H,2-10H2,1H3,(H,17,20,25)
InChIKeyNTDMIHNQEULTMB-UHFFFAOYSA-N
XLogP0.45
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72935265
2-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2,4-triazol-3-one
CID 136849730
5,6-dimethyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70711804
1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 72889793
2-cyclopropyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 70786368
(3-methyl-1-propylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 72921188
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 155507797
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 157013026
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 50970821
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 154842053

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one (CID 162626095) is 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one is Cn1nc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
The InChIKey is NTDMIHNQEULTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-21-16(25)17-13(20-21)15(24)22-9-6-11(7-10-22)14-19-18-12-5-3-2-4-8-23(12)14/h11H,2-10H2,1H3,(H,17,20,25).
What are the key properties of 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one has a molecular weight of 345.41 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 162626095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).