5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile

C16H11ClN4S — CID 133379909

IUPAC5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H11ClN4S/c17-13-6-7-14(12(8-13)9-18)19-10-15-20-21-16(22-15)11-4-2-1-3-5-11/h1-8,19H,10H2
InChIKeyWWLRLMGSUMWGDF-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.34
Rot. Bonds4

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

5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile (PubChem CID 133379909) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
PubChem CID133379909
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H11ClN4S/c17-13-6-7-14(12(8-13)9-18)19-10-15-20-21-16(22-15)11-4-2-1-3-5-11/h1-8,19H,10H2
InChIKeyWWLRLMGSUMWGDF-UHFFFAOYSA-N
XLogP4.34
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
CID 133379853
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
5-chloro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]-1H-pyridazin-6-one
CID 133379968
3-(3-chlorophenyl)-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,4-oxadiazol-5-amine
CID 133380047
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
CID 133379886
4-chloro-2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 99586504
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
CID 133411666
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile (CID 133379909) is 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
The InChIKey is WWLRLMGSUMWGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-13-6-7-14(12(8-13)9-18)19-10-15-20-21-16(22-15)11-4-2-1-3-5-11/h1-8,19H,10H2.
What are the key properties of 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile?
5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile has a molecular weight of 326.81 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 133379909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).