2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione

C15H17ClN4O2 — CID 18731717

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione
SMILESC=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2CC1
InChIInChI=1S/C15H17ClN4O2/c1-9-4-6-18-14(21)20(15(22)19(18)7-5-9)13-10(2)8-12(16)11(3)17-13/h8H,1,4-7H2,2-3H3
InChIKeyPQRIEQNZFMNHOA-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.82
Rot. Bonds1

About 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione (PubChem CID 18731717) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione
PubChem CID18731717
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione
SMILESC=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2CC1
InChIInChI=1S/C15H17ClN4O2/c1-9-4-6-18-14(21)20(15(22)19(18)7-5-9)13-10(2)8-12(16)11(3)17-13/h8H,1,4-7H2,2-3H3
InChIKeyPQRIEQNZFMNHOA-UHFFFAOYSA-N
XLogP1.82
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 18731707
1-(5-chloro-3,6-dimethyl-2-pyridinyl)pyrrolidine-2,5-dione
CID 18717207
2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione
CID 18717456
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 18717330
5-chloro-3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,6-bis(difluoromethyl)pyrimidine-2,4-dione
CID 91453030
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 18717260
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 18717440
4-chloro-2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1-fluoroethyl)-6-methylpyridazin-3-one
CID 18717374
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one
CID 18717264
[2-(5-chloro-3,6-dimethyl-2-pyridinyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl] methanesulfonate
CID 18717445
[2-chloro-5-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56570338
2-(3,5-dichloro-6-methyl-2-pyridinyl)-5-methyltriazole-4-carboxylic acid
CID 97057699

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione (CID 18731717) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione is C=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2CC1.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione?
The InChIKey is PQRIEQNZFMNHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-9-4-6-18-14(21)20(15(22)19(18)7-5-9)13-10(2)8-12(16)11(3)17-13/h8H,1,4-7H2,2-3H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione has a molecular weight of 320.78 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-7-methylidene-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a]diazepine-1,3-dione is sourced from PubChem (CID 18731717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).