1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate

C17H16Cl2N4O5S — CID 122413017

IUPAC1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate
SMILESCOc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)Cl)c1nc2ccc(Cl)cn2n1
InChIInChI=1S/C17H16Cl2N4O5S/c1-10(18)28-17(24)23(16-20-15-7-4-11(19)9-22(15)21-16)13-6-5-12(29(3,25)26)8-14(13)27-2/h4-10H,1-3H3
InChIKeyZQXACAUGCWGIFD-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.65
Rot. Bonds5

About 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate

1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate (PubChem CID 122413017) has the molecular formula C17H16Cl2N4O5S and a molecular weight of 459.31 g/mol. Its IUPAC name is 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Name1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate
PubChem CID122413017
Molecular FormulaC17H16Cl2N4O5S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC Name1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate
SMILESCOc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)Cl)c1nc2ccc(Cl)cn2n1
InChIInChI=1S/C17H16Cl2N4O5S/c1-10(18)28-17(24)23(16-20-15-7-4-11(19)9-22(15)21-16)13-6-5-12(29(3,25)26)8-14(13)27-2/h4-10H,1-3H3
InChIKeyZQXACAUGCWGIFD-UHFFFAOYSA-N
XLogP3.65
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate?
The IUPAC name of 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate (CID 122413017) is 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate?
The canonical SMILES for 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)Cl)c1nc2ccc(Cl)cn2n1.
What is the InChIKey of 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate?
The InChIKey is ZQXACAUGCWGIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O5S/c1-10(18)28-17(24)23(16-20-15-7-4-11(19)9-22(15)21-16)13-6-5-12(29(3,25)26)8-14(13)27-2/h4-10H,1-3H3.
What are the key properties of 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate?
1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate has a molecular weight of 459.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-(2-methoxy-4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 122413017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).