12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H17Cl2N3 — CID 110220976

IUPAC12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2N3/c1-10-20-8-13-15(21-10)7-12-5-6-16(13)22(12)9-11-3-2-4-14(18)17(11)19/h2-4,8,12,16H,5-7,9H2,1H3
InChIKeyVCQWNMDJRBTWEZ-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.35
Rot. Bonds2

About 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110220976) has the molecular formula C17H17Cl2N3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110220976
Molecular FormulaC17H17Cl2N3
Molecular Weight334.25 g/mol
Exact Mass333.08
IUPAC Name12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)CC1CCC2N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2N3/c1-10-20-8-13-15(21-10)7-12-5-6-16(13)22(12)9-11-3-2-4-14(18)17(11)19/h2-4,8,12,16H,5-7,9H2,1H3
InChIKeyVCQWNMDJRBTWEZ-UHFFFAOYSA-N
XLogP4.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9R)-12-[(3,4-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071006
(1S,9S)-5-methyl-12-[(6-methyl-2-pyridinyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 124796303
(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071048
(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92565588
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
5-methyl-12-[(3-methylthiophen-2-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110226003
(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071015
(1S,9S)-12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071068
5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220987
(1S,9R)-12-[(6-methoxy-1-methylindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95801824
12-[(1-ethyl-5-methoxyindol-3-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220991
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727

Frequently Asked Questions

What is the IUPAC name of 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110220976) is 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)CC1CCC2N1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is VCQWNMDJRBTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3/c1-10-20-8-13-15(21-10)7-12-5-6-16(13)22(12)9-11-3-2-4-14(18)17(11)19/h2-4,8,12,16H,5-7,9H2,1H3.
What are the key properties of 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 334.25 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2,3-dichlorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110220976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).