1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine

C12H15FN4S — CID 66071075

IUPAC1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCn1ncnc1CC(N)CSc1cccc(F)c1
InChIInChI=1S/C12H15FN4S/c1-17-12(15-8-16-17)6-10(14)7-18-11-4-2-3-9(13)5-11/h2-5,8,10H,6-7,14H2,1H3
InChIKeyNTNROCHPPWQVBO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.62
Rot. Bonds5

About 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine

1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine (PubChem CID 66071075) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
PubChem CID66071075
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCn1ncnc1CC(N)CSc1cccc(F)c1
InChIInChI=1S/C12H15FN4S/c1-17-12(15-8-16-17)6-10(14)7-18-11-4-2-3-9(13)5-11/h2-5,8,10H,6-7,14H2,1H3
InChIKeyNTNROCHPPWQVBO-UHFFFAOYSA-N
XLogP1.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66086798
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66070234
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072518
1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66146421
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284
2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79440777
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072725
N-[2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79440449
1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856036
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070826
1-(2-chloro-3-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997772
1-(2-amino-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 82685780

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine (CID 66071075) is 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine is Cn1ncnc1CC(N)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine?
The InChIKey is NTNROCHPPWQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-17-12(15-8-16-17)6-10(14)7-18-11-4-2-3-9(13)5-11/h2-5,8,10H,6-7,14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine?
1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine has a molecular weight of 266.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine is sourced from PubChem (CID 66071075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).