N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine

C14H19FN4S — CID 104604283

IUPACN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCn1ncnc1Sc1ccc(F)cc1CNC(C)(C)C
InChIInChI=1S/C14H19FN4S/c1-14(2,3)17-8-10-7-11(15)5-6-12(10)20-13-16-9-18-19(13)4/h5-7,9,17H,8H2,1-4H3
InChIKeyOLSURYGVWYYHHG-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.99
Rot. Bonds4

About N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine

N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 104604283) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID104604283
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCn1ncnc1Sc1ccc(F)cc1CNC(C)(C)C
InChIInChI=1S/C14H19FN4S/c1-14(2,3)17-8-10-7-11(15)5-6-12(10)20-13-16-9-18-19(13)4/h5-7,9,17H,8H2,1-4H3
InChIKeyOLSURYGVWYYHHG-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine (CID 104604283) is N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine is Cn1ncnc1Sc1ccc(F)cc1CNC(C)(C)C.
What is the InChIKey of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is OLSURYGVWYYHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-14(2,3)17-8-10-7-11(15)5-6-12(10)20-13-16-9-18-19(13)4/h5-7,9,17H,8H2,1-4H3.
What are the key properties of N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 294.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104604283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).