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

C18H18ClN5O3S — CID 56658872

IUPAC5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O3S/c1-10-21-18(27-23-10)11-6-13-8-16-15(9-20-22-16)17(7-11)24(13)28(25,26)14-4-2-12(19)3-5-14/h2-5,9,11,13,17H,6-8H2,1H3,(H,20,22)
InChIKeyROCXIAVBNAMBLQ-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.99
Rot. Bonds3

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

5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 56658872) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID56658872
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O3S/c1-10-21-18(27-23-10)11-6-13-8-16-15(9-20-22-16)17(7-11)24(13)28(25,26)14-4-2-12(19)3-5-14/h2-5,9,11,13,17H,6-8H2,1H3,(H,20,22)
InChIKeyROCXIAVBNAMBLQ-UHFFFAOYSA-N
XLogP2.99
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
CID 45279600
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
CID 159274649
CID 159274649
10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279889
6-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730481
5-(4-chlorophenyl)sulfonyl-4,6-bis(2,2-difluoroethenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730167
ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate
CID 90743546
[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
CID 16730797
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
(4R)-1-(4-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 51896227

Frequently Asked Questions

What is the IUPAC name of 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole (CID 56658872) is 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is ROCXIAVBNAMBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-10-21-18(27-23-10)11-6-13-8-16-15(9-20-22-16)17(7-11)24(13)28(25,26)14-4-2-12(19)3-5-14/h2-5,9,11,13,17H,6-8H2,1H3,(H,20,22).
What are the key properties of 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole?
5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 419.89 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 56658872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).