3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

C16H16N4S — CID 63644013

IUPAC3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESCSc1cccc(NCc2n[nH]nc2-c2ccccc2)c1
InChIInChI=1S/C16H16N4S/c1-21-14-9-5-8-13(10-14)17-11-15-16(19-20-18-15)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyXSDYVXUXZVTZGL-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.81
Rot. Bonds5

About 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (PubChem CID 63644013) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
PubChem CID63644013
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESCSc1cccc(NCc2n[nH]nc2-c2ccccc2)c1
InChIInChI=1S/C16H16N4S/c1-21-14-9-5-8-13(10-14)17-11-15-16(19-20-18-15)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyXSDYVXUXZVTZGL-UHFFFAOYSA-N
XLogP3.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-phenyl-2H-triazol-4-yl)methylamino]phenol
CID 63644198
N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine
CID 66351237
2-fluoro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
CID 63643478
4-ethyl-5-phenyl-2H-triazole
CID 15501643
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745309
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]aniline
CID 6411523
N-[(5-phenyl-2H-triazol-4-yl)methyl]pentan-3-amine
CID 63643657
N-[(3-methylfuran-2-yl)methyl]-3-methylsulfanylaniline
CID 115652470
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
CID 28568369

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (CID 63644013) is 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is CSc1cccc(NCc2n[nH]nc2-c2ccccc2)c1.
What is the InChIKey of 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The InChIKey is XSDYVXUXZVTZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-21-14-9-5-8-13(10-14)17-11-15-16(19-20-18-15)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3,(H,18,19,20).
What are the key properties of 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline has a molecular weight of 296.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is sourced from PubChem (CID 63644013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).