5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C12H14ClFN4S — CID 63090805

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(14)5-10(8)13/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyPKUJMDPTXLTRMW-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.53
Rot. Bonds4

About 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 63090805) has the molecular formula C12H14ClFN4S and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID63090805
Molecular FormulaC12H14ClFN4S
Molecular Weight300.79 g/mol
Exact Mass300.06
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(14)5-10(8)13/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyPKUJMDPTXLTRMW-UHFFFAOYSA-N
XLogP3.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine 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

5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 115608868
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
CID 63095408
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179525
5-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 75446452
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179720
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19635411
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 63090805) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is PKUJMDPTXLTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(14)5-10(8)13/h3-5,7H,6H2,1-2H3,(H2,15,16).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 300.79 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 63090805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).