4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C16H15N7OS — CID 143479680

IUPAC4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCCc1nnc(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)s1
InChIInChI=1S/C16H15N7OS/c1-2-15-20-21-16(25-15)17-12-7-8-13-18-19-14(23(13)22-12)9-10-3-5-11(24)6-4-10/h3-8,24H,2,9H2,1H3,(H,17,21,22)
InChIKeyKZHUHCIBECPCPN-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.58
Rot. Bonds5

About 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 143479680) has the molecular formula C16H15N7OS and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID143479680
Molecular FormulaC16H15N7OS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCCc1nnc(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)s1
InChIInChI=1S/C16H15N7OS/c1-2-15-20-21-16(25-15)17-12-7-8-13-18-19-14(23(13)22-12)9-10-3-5-11(24)6-4-10/h3-8,24H,2,9H2,1H3,(H,17,21,22)
InChIKeyKZHUHCIBECPCPN-UHFFFAOYSA-N
XLogP2.58
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 143479680) is 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is CCc1nnc(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)s1.
What is the InChIKey of 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is KZHUHCIBECPCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7OS/c1-2-15-20-21-16(25-15)17-12-7-8-13-18-19-14(23(13)22-12)9-10-3-5-11(24)6-4-10/h3-8,24H,2,9H2,1H3,(H,17,21,22).
What are the key properties of 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 353.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 143479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).