4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol

C13H17N3O3S — CID 106260111

IUPAC4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
SMILESCC(C)Cc1nnc(NCc2ccc(O)c(O)c2O)s1
InChIInChI=1S/C13H17N3O3S/c1-7(2)5-10-15-16-13(20-10)14-6-8-3-4-9(17)12(19)11(8)18/h3-4,7,17-19H,5-6H2,1-2H3,(H,14,16)
InChIKeyQQFWMUMYUBZWNH-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.47
Rot. Bonds5

About 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol

4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol (PubChem CID 106260111) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
PubChem CID106260111
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
SMILESCC(C)Cc1nnc(NCc2ccc(O)c(O)c2O)s1
InChIInChI=1S/C13H17N3O3S/c1-7(2)5-10-15-16-13(20-10)14-6-8-3-4-9(17)12(19)11(8)18/h3-4,7,17-19H,5-6H2,1-2H3,(H,14,16)
InChIKeyQQFWMUMYUBZWNH-UHFFFAOYSA-N
XLogP2.47
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052
N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934047
2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 104931749
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol (CID 106260111) is 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol is CC(C)Cc1nnc(NCc2ccc(O)c(O)c2O)s1.
What is the InChIKey of 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is QQFWMUMYUBZWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7(2)5-10-15-16-13(20-10)14-6-8-3-4-9(17)12(19)11(8)18/h3-4,7,17-19H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol?
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 295.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 106260111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).