3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile

C16H12N4S — CID 133407141

IUPAC3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(-c3ccccc3)ns2)c1
InChIInChI=1S/C16H12N4S/c17-10-12-5-4-6-13(9-12)11-18-16-19-15(20-21-16)14-7-2-1-3-8-14/h1-9H,11H2,(H,18,19,20)
InChIKeyYIHIOHOWXJRTDP-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.69
Rot. Bonds4

About 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile

3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile (PubChem CID 133407141) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
PubChem CID133407141
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(-c3ccccc3)ns2)c1
InChIInChI=1S/C16H12N4S/c17-10-12-5-4-6-13(9-12)11-18-16-19-15(20-21-16)14-7-2-1-3-8-14/h1-9H,11H2,(H,18,19,20)
InChIKeyYIHIOHOWXJRTDP-UHFFFAOYSA-N
XLogP3.69
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133317329
N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644
N-[3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133310369
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133406112
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133411419
5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375380
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
3-phenyl-1,2,4-thiadiazole-5-carbonitrile
CID 15394762
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527787
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875113

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile (CID 133407141) is 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2nc(-c3ccccc3)ns2)c1.
What is the InChIKey of 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
The InChIKey is YIHIOHOWXJRTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-10-12-5-4-6-13(9-12)11-18-16-19-15(20-21-16)14-7-2-1-3-8-14/h1-9H,11H2,(H,18,19,20).
What are the key properties of 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile?
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile has a molecular weight of 292.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 133407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).