N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline

C12H16N4S — CID 43524681

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2nnc(C)n2C)cc1
InChIInChI=1S/C12H16N4S/c1-9-14-15-12(16(9)2)8-13-10-4-6-11(17-3)7-5-10/h4-7,13H,8H2,1-3H3
InChIKeyYZJOWZOVVNUZLW-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.46
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline (PubChem CID 43524681) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
PubChem CID43524681
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2nnc(C)n2C)cc1
InChIInChI=1S/C12H16N4S/c1-9-14-15-12(16(9)2)8-13-10-4-6-11(17-3)7-5-10/h4-7,13H,8H2,1-3H3
InChIKeyYZJOWZOVVNUZLW-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline (CID 43524681) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2nnc(C)n2C)cc1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is YZJOWZOVVNUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-14-15-12(16(9)2)8-13-10-4-6-11(17-3)7-5-10/h4-7,13H,8H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 248.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43524681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).