4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine

C15H12ClF3N4S — CID 154197503

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC(Nc2nncs2)=CC1
InChIInChI=1S/C15H12ClF3N4S/c16-12-2-1-9(7-11(12)15(17,18)19)14(20)5-3-10(4-6-14)22-13-23-21-8-24-13/h1-5,7-8H,6,20H2,(H,22,23)
InChIKeyIHJCOTNOGPJEGS-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.32
Rot. Bonds3

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 154197503) has the molecular formula C15H12ClF3N4S and a molecular weight of 372.80 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID154197503
Molecular FormulaC15H12ClF3N4S
Molecular Weight372.80 g/mol
Exact Mass372.04
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC(Nc2nncs2)=CC1
InChIInChI=1S/C15H12ClF3N4S/c16-12-2-1-9(7-11(12)15(17,18)19)14(20)5-3-10(4-6-14)22-13-23-21-8-24-13/h1-5,7-8H,6,20H2,(H,22,23)
InChIKeyIHJCOTNOGPJEGS-UHFFFAOYSA-N
XLogP4.32
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295563
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 118222194
N-[(E)-1-(4-chlorophenyl)pent-2-en-2-yl]-1,3,4-thiadiazol-2-amine
CID 144630879

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine (CID 154197503) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine is NC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC(Nc2nncs2)=CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is IHJCOTNOGPJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4S/c16-12-2-1-9(7-11(12)15(17,18)19)14(20)5-3-10(4-6-14)22-13-23-21-8-24-13/h1-5,7-8H,6,20H2,(H,22,23).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 372.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154197503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).