2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H14N4S — CID 62755411

IUPAC2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCSc1ccccc1NCc1cn(C)nn1
InChIInChI=1S/C11H14N4S/c1-15-8-9(13-14-15)7-12-10-5-3-4-6-11(10)16-2/h3-6,8,12H,7H2,1-2H3
InChIKeyPINPMNGFEODREI-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.15
Rot. Bonds4

About 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline

2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62755411) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62755411
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCSc1ccccc1NCc1cn(C)nn1
InChIInChI=1S/C11H14N4S/c1-15-8-9(13-14-15)7-12-10-5-3-4-6-11(10)16-2/h3-6,8,12H,7H2,1-2H3
InChIKeyPINPMNGFEODREI-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756281
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
2-cyclopentylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755248
2-bromo-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756659
2-(1-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 107054054
N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethoxy)aniline
CID 62757923
N-[(1-methyltriazol-4-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62755418
N,N-dimethyl-2-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62755607
4-fluoro-2-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757742
N-[(1-methyltriazol-4-yl)methyl]pyrimidin-2-amine
CID 127015751
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755941
N-[(1-methyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 55113792

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62755411) is 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline is CSc1ccccc1NCc1cn(C)nn1.
What is the InChIKey of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is PINPMNGFEODREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-15-8-9(13-14-15)7-12-10-5-3-4-6-11(10)16-2/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 234.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62755411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).