2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine

C13H18N4S — CID 63805933

IUPAC2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4S/c1-10(2)7-14-8-11-3-5-12(6-4-11)18-13-15-9-16-17-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyQSMOVRXTDLVINZ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63805933) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63805933
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4S/c1-10(2)7-14-8-11-3-5-12(6-4-11)18-13-15-9-16-17-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyQSMOVRXTDLVINZ-UHFFFAOYSA-N
XLogP2.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63806489
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102868809
N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 62759733
N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729172
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805959
N-[[4-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63808350
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729254
2-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 115588518
2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107783303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 63805933) is 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine is CC(C)CNCc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is QSMOVRXTDLVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10(2)7-14-8-11-3-5-12(6-4-11)18-13-15-9-16-17-13/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63805933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).