12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C16H17ClN6O — CID 88932553

IUPAC12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCc1nc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C16H17ClN6O/c1-9(2)23-16(19-10(3)21-23)12-8-22-4-5-24-13-6-14(17)18-7-11(13)15(22)20-12/h6-9H,4-5H2,1-3H3
InChIKeyHIZUERTURGTFKJ-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.14
Rot. Bonds2

About 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 88932553) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID88932553
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCc1nc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C16H17ClN6O/c1-9(2)23-16(19-10(3)21-23)12-8-22-4-5-24-13-6-14(17)18-7-11(13)15(22)20-12/h6-9H,4-5H2,1-3H3
InChIKeyHIZUERTURGTFKJ-UHFFFAOYSA-N
XLogP3.14
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene with MolForge

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Related Compounds

5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
(2S,3R)-3-hydroxy-1-[4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxylic acid
CID 140704013
12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 87255924
12-chloro-4-methyl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 129190889
1-[9-methoxy-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethanamine
CID 77476053
[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 58204797
9-[1-(3-fluoro-4-pyridinyl)ethoxy]-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558838
(2S)-2-hydroxy-1-[3-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 58204703
2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 66558598
(2S)-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58205017
2-methyl-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanoic acid
CID 67050650
tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 131729896

Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 88932553) is 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is Cc1nc(-c2cn3c(n2)-c2cnc(Cl)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is HIZUERTURGTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9(2)23-16(19-10(3)21-23)12-8-22-4-5-24-13-6-14(17)18-7-11(13)15(22)20-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 344.81 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 88932553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).