2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

C11H12ClN3OS — CID 107647925

IUPAC2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESCCc1nnc(NCc2ccc(O)c(Cl)c2)s1
InChIInChI=1S/C11H12ClN3OS/c1-2-10-14-15-11(17-10)13-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6H2,1H3,(H,13,15)
InChIKeyJZVRUIWBOZMIMO-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (PubChem CID 107647925) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
PubChem CID107647925
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESCCc1nnc(NCc2ccc(O)c(Cl)c2)s1
InChIInChI=1S/C11H12ClN3OS/c1-2-10-14-15-11(17-10)13-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6H2,1H3,(H,13,15)
InChIKeyJZVRUIWBOZMIMO-UHFFFAOYSA-N
XLogP3.07
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107648041
5-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647555
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzamide
CID 113341451
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol
CID 107647752
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-N-methylbenzamide
CID 103933900
2-(3,4-dichlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1247271
N-[(5-chlorothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 115924701
5-ethyl-N-(pyrimidin-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 115924687
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenol
CID 113235536
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (CID 107647925) is 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is CCc1nnc(NCc2ccc(O)c(Cl)c2)s1.
What is the InChIKey of 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The InChIKey is JZVRUIWBOZMIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-10-14-15-11(17-10)13-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6H2,1H3,(H,13,15).
What are the key properties of 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol has a molecular weight of 269.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 107647925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).