3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H10ClN7S — CID 71701447

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1ncc(Cl)c1-c1nnc2sc(/C=C/c3cccnc3)nn12
InChIInChI=1S/C14H10ClN7S/c1-21-12(10(15)8-17-21)13-18-19-14-22(13)20-11(23-14)5-4-9-3-2-6-16-7-9/h2-8H,1H3/b5-4+
InChIKeyPHMIJCIXOACEOH-SNAWJCMRSA-N
MW343.80 g/mol
LogP2.81
Rot. Bonds3

About 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71701447) has the molecular formula C14H10ClN7S and a molecular weight of 343.80 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71701447
Molecular FormulaC14H10ClN7S
Molecular Weight343.80 g/mol
Exact Mass343.04
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1ncc(Cl)c1-c1nnc2sc(/C=C/c3cccnc3)nn12
InChIInChI=1S/C14H10ClN7S/c1-21-12(10(15)8-17-21)13-18-19-14-22(13)20-11(23-14)5-4-9-3-2-6-16-7-9/h2-8H,1H3/b5-4+
InChIKeyPHMIJCIXOACEOH-SNAWJCMRSA-N
XLogP2.81
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71701447) is 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1ncc(Cl)c1-c1nnc2sc(/C=C/c3cccnc3)nn12.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PHMIJCIXOACEOH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H10ClN7S/c1-21-12(10(15)8-17-21)13-18-19-14-22(13)20-11(23-14)5-4-9-3-2-6-16-7-9/h2-8H,1H3/b5-4+.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 343.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[(E)-2-pyridin-3-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71701447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).