3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C16H17N5O3S — CID 110385411

IUPAC3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C16H17N5O3S/c1-23-11-4-6-12(7-5-11)24-9-8-17-14(22)15-20-21-13(10-2-3-10)18-19-16(21)25-15/h4-7,10H,2-3,8-9H2,1H3,(H,17,22)
InChIKeyAWCAKKNECQBCJM-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.88
Rot. Bonds7

About 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385411) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385411
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C16H17N5O3S/c1-23-11-4-6-12(7-5-11)24-9-8-17-14(22)15-20-21-13(10-2-3-10)18-19-16(21)25-15/h4-7,10H,2-3,8-9H2,1H3,(H,17,22)
InChIKeyAWCAKKNECQBCJM-UHFFFAOYSA-N
XLogP1.88
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385411) is 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is COc1ccc(OCCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is AWCAKKNECQBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-23-11-4-6-12(7-5-11)24-9-8-17-14(22)15-20-21-13(10-2-3-10)18-19-16(21)25-15/h4-7,10H,2-3,8-9H2,1H3,(H,17,22).
What are the key properties of 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).