dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate

C20H19ClN4O4S — CID 168648161

IUPACdimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Sc2nnc(C)n2C)C=CC=C1
InChIInChI=1S/C20H19ClN4O4S/c1-12-22-23-20(24(12)2)30-16-9-8-13(21)11-15(16)25-10-6-5-7-14(18(26)28-3)17(25)19(27)29-4/h5-11H,1-4H3
InChIKeyFNZXKUQIXNLVAS-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.42
Rot. Bonds5

About dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648161) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648161
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Namedimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Sc2nnc(C)n2C)C=CC=C1
InChIInChI=1S/C20H19ClN4O4S/c1-12-22-23-20(24(12)2)30-16-9-8-13(21)11-15(16)25-10-6-5-7-14(18(26)28-3)17(25)19(27)29-4/h5-11H,1-4H3
InChIKeyFNZXKUQIXNLVAS-UHFFFAOYSA-N
XLogP3.42
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate (CID 168648161) is dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Sc2nnc(C)n2C)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is FNZXKUQIXNLVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-12-22-23-20(24(12)2)30-16-9-8-13(21)11-15(16)25-10-6-5-7-14(18(26)28-3)17(25)19(27)29-4/h5-11H,1-4H3.
What are the key properties of dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 446.92 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).