N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine

C14H18ClFN4OS — CID 75509231

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine
SMILESCC(CS(C)=O)N(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H18ClFN4OS/c1-10(9-22(3)21)19(2)7-11-8-20(18-17-11)12-4-5-14(16)13(15)6-12/h4-6,8,10H,7,9H2,1-3H3
InChIKeyJRHSZCPBRFCCCI-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.26
Rot. Bonds6

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine (PubChem CID 75509231) has the molecular formula C14H18ClFN4OS and a molecular weight of 344.84 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine
PubChem CID75509231
Molecular FormulaC14H18ClFN4OS
Molecular Weight344.84 g/mol
Exact Mass344.09
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine
SMILESCC(CS(C)=O)N(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H18ClFN4OS/c1-10(9-22(3)21)19(2)7-11-8-20(18-17-11)12-4-5-14(16)13(15)6-12/h4-6,8,10H,7,9H2,1-3H3
InChIKeyJRHSZCPBRFCCCI-UHFFFAOYSA-N
XLogP2.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine (CID 75509231) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine is CC(CS(C)=O)N(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine?
The InChIKey is JRHSZCPBRFCCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4OS/c1-10(9-22(3)21)19(2)7-11-8-20(18-17-11)12-4-5-14(16)13(15)6-12/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine has a molecular weight of 344.84 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine is sourced from PubChem (CID 75509231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).