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

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Related Compounds

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
CID 122036737
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 166384443
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 75453950
1-(3-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
CID 66216621
bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 161372896
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309889
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120510303
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 75519922
N-[[1-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 138051886
(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
CID 97350153
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 75502345
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886

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).