12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C18H19ClN6O2S — CID 67308143

IUPAC12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1cc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H19ClN6O2S/c1-24-10-17(22-23-24)11-6-13-8-16-15(9-20-21-16)18(7-11)25(13)28(26,27)14-4-2-12(19)3-5-14/h2-5,9-11,13,18H,6-8H2,1H3,(H,20,21)
InChIKeyMMKFJQJMWSBFPD-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.43
Rot. Bonds3

About 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 67308143) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID67308143
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCn1cc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H19ClN6O2S/c1-24-10-17(22-23-24)11-6-13-8-16-15(9-20-21-16)18(7-11)25(13)28(26,27)14-4-2-12(19)3-5-14/h2-5,9-11,13,18H,6-8H2,1H3,(H,20,21)
InChIKeyMMKFJQJMWSBFPD-UHFFFAOYSA-N
XLogP2.43
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 67308143) is 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cn1cc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is MMKFJQJMWSBFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-24-10-17(22-23-24)11-6-13-8-16-15(9-20-21-16)18(7-11)25(13)28(26,27)14-4-2-12(19)3-5-14/h2-5,9-11,13,18H,6-8H2,1H3,(H,20,21).
What are the key properties of 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 418.91 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 67308143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).