2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

C19H24Cl2N6O4S2 — CID 54591099

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C19H24Cl2N6O4S2/c1-19(2,3)31-17(28)23-7-9-32-33-10-8-30-18(29)25-16-24-15(22)14(26-27-16)11-5-4-6-12(20)13(11)21/h4-6H,7-10H2,1-3H3,(H,23,28)(H3,22,24,25,27,29)
InChIKeyQGJUHRLVBPJNOV-UHFFFAOYSA-N
MW535.48 g/mol
LogP4.88
Rot. Bonds9

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 54591099) has the molecular formula C19H24Cl2N6O4S2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID54591099
Molecular FormulaC19H24Cl2N6O4S2
Molecular Weight535.48 g/mol
Exact Mass534.07
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C19H24Cl2N6O4S2/c1-19(2,3)31-17(28)23-7-9-32-33-10-8-30-18(29)25-16-24-15(22)14(26-27-16)11-5-4-6-12(20)13(11)21/h4-6H,7-10H2,1-3H3,(H,23,28)(H3,22,24,25,27,29)
InChIKeyQGJUHRLVBPJNOV-UHFFFAOYSA-N
XLogP4.88
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 54591099) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is CC(C)(C)OC(=O)NCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is QGJUHRLVBPJNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O4S2/c1-19(2,3)31-17(28)23-7-9-32-33-10-8-30-18(29)25-16-24-15(22)14(26-27-16)11-5-4-6-12(20)13(11)21/h4-6H,7-10H2,1-3H3,(H,23,28)(H3,22,24,25,27,29).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 535.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 54591099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).