5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C9H8ClN3OS — CID 130345568

IUPAC5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1scc(Cl)c1COC2
InChIInChI=1S/C9H8ClN3OS/c1-5-11-12-8-3-14-2-6-7(10)4-15-9(6)13(5)8/h4H,2-3H2,1H3
InChIKeyVQDNAUIKORMWIL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.32
Rot. Bonds

About 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 130345568) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID130345568
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1scc(Cl)c1COC2
InChIInChI=1S/C9H8ClN3OS/c1-5-11-12-8-3-14-2-6-7(10)4-15-9(6)13(5)8/h4H,2-3H2,1H3
InChIKeyVQDNAUIKORMWIL-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 130345543
7-(2,3-dihydro-1H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 130345495
5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one
CID 162188486
5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 130345602
7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 130345519
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646
1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine
CID 145355489
5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 130357685
4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid
CID 138479984
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890
7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 160570773

Frequently Asked Questions

What is the IUPAC name of 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 130345568) is 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is Cc1nnc2n1-c1scc(Cl)c1COC2.
What is the InChIKey of 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is VQDNAUIKORMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-5-11-12-8-3-14-2-6-7(10)4-15-9(6)13(5)8/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 241.70 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 130345568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).