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

C16H17N5O2S — CID 110385384

IUPAC3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C16H17N5O2S/c1-23-12-6-2-10(3-7-12)8-9-17-14(22)15-20-21-13(11-4-5-11)18-19-16(21)24-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,22)
InChIKeyBXYYVVCPQQPCDG-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.04
Rot. Bonds6

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

3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110385384) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110385384
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1
InChIInChI=1S/C16H17N5O2S/c1-23-12-6-2-10(3-7-12)8-9-17-14(22)15-20-21-13(11-4-5-11)18-19-16(21)24-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,22)
InChIKeyBXYYVVCPQQPCDG-UHFFFAOYSA-N
XLogP2.04
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110385384) is 3-cyclopropyl-N-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is COc1ccc(CCNC(=O)c2nn3c(C4CC4)nnc3s2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is BXYYVVCPQQPCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-23-12-6-2-10(3-7-12)8-9-17-14(22)15-20-21-13(11-4-5-11)18-19-16(21)24-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,22).
What are the key properties of 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).