(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C11H14ClN3 — CID 121350736

IUPAC(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2
InChIInChI=1S/C11H14ClN3/c1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11/h8H,3-5H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyAXMFHOZTWMCIMQ-QMMMGPOBSA-N
MW223.71 g/mol
LogP2.36
Rot. Bonds

About (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 121350736) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID121350736
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2
InChIInChI=1S/C11H14ClN3/c1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11/h8H,3-5H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyAXMFHOZTWMCIMQ-QMMMGPOBSA-N
XLogP2.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 158574080
CID 158574080
(9S)-3,4-dimethyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350754
5-(3-chlorophenyl)-3-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 123795983
4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
CID 145083963
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
CID 158115218
4-chloro-5-methyl-6-(3-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
CID 80971294
(2S,6S)-2,6-dimethyl-4-(1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine
CID 121359088
1-(6-chloro-2,5-dimethylpyrimidin-4-yl)piperidin-4-ol
CID 63735099
2-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 63729947
4-chloro-2-cyclopropyl-5-methyl-6-(3-methylpyrrolidin-1-yl)pyrimidine
CID 80971295
4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359591

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 121350736) is (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2.
What is the InChIKey of (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is AXMFHOZTWMCIMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClN3/c1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11/h8H,3-5H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 223.71 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-3,4-dimethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 121350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).