2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate

C15H17N5O3S — CID 46271953

IUPAC2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate
SMILESCOc1cccc(-c2nnc3sc(NC(=O)OCC(C)C)nn23)c1
InChIInChI=1S/C15H17N5O3S/c1-9(2)8-23-15(21)16-13-19-20-12(17-18-14(20)24-13)10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3,(H,16,19,21)
InChIKeyRHQWXBUDFOILQZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.07
Rot. Bonds5

About 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate

2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate (PubChem CID 46271953) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate
PubChem CID46271953
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate
SMILESCOc1cccc(-c2nnc3sc(NC(=O)OCC(C)C)nn23)c1
InChIInChI=1S/C15H17N5O3S/c1-9(2)8-23-15(21)16-13-19-20-12(17-18-14(20)24-13)10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3,(H,16,19,21)
InChIKeyRHQWXBUDFOILQZ-UHFFFAOYSA-N
XLogP3.07
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate (CID 46271953) is 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate is COc1cccc(-c2nnc3sc(NC(=O)OCC(C)C)nn23)c1.
What is the InChIKey of 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate?
The InChIKey is RHQWXBUDFOILQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-9(2)8-23-15(21)16-13-19-20-12(17-18-14(20)24-13)10-5-4-6-11(7-10)22-3/h4-7,9H,8H2,1-3H3,(H,16,19,21).
What are the key properties of 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate?
2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate has a molecular weight of 347.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]carbamate is sourced from PubChem (CID 46271953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).