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

C14H18F2N4S — CID 63805466

IUPACN-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(Sc2nncn2C)c(F)c1
InChIInChI=1S/C14H18F2N4S/c1-9(2)6-17-7-10-4-11(15)13(12(16)5-10)21-14-19-18-8-20(14)3/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyWKYVJWWNKHVOMM-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.99
Rot. Bonds6

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

N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63805466) has the molecular formula C14H18F2N4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63805466
Molecular FormulaC14H18F2N4S
Molecular Weight312.39 g/mol
Exact Mass312.12
IUPAC NameN-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(Sc2nncn2C)c(F)c1
InChIInChI=1S/C14H18F2N4S/c1-9(2)6-17-7-10-4-11(15)13(12(16)5-10)21-14-19-18-8-20(14)3/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyWKYVJWWNKHVOMM-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805216
2-methyl-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
CID 80639678
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63805813
N-[[3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805045
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63805463
1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 43286360
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
2,6-difluoro-N-methyl-N-(2-methylpropyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63552445
N-(cyclopropylmethyl)-N-ethyl-2,6-difluoro-4-[(2-methylpropylamino)methyl]aniline
CID 63954399
N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 82924328
1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 63819294
1-(3,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 62119737

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 63805466) is N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)c(Sc2nncn2C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WKYVJWWNKHVOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4S/c1-9(2)6-17-7-10-4-11(15)13(12(16)5-10)21-14-19-18-8-20(14)3/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 312.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63805466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).