3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline

C12H16N4S — CID 63537770

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnc(C)n1C
InChIInChI=1S/C12H16N4S/c1-8-10(5-4-6-11(8)13)7-17-12-15-14-9(2)16(12)3/h4-6H,7,13H2,1-3H3
InChIKeyHLRRCRLBYGCRMF-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.31
Rot. Bonds3

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline (PubChem CID 63537770) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
PubChem CID63537770
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnc(C)n1C
InChIInChI=1S/C12H16N4S/c1-8-10(5-4-6-11(8)13)7-17-12-15-14-9(2)16(12)3/h4-6H,7,13H2,1-3H3
InChIKeyHLRRCRLBYGCRMF-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 55223020
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 63486421
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 79232663
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509451
2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
CID 61384653
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-amine
CID 79260449
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline (CID 63537770) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline is Cc1c(N)cccc1CSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline?
The InChIKey is HLRRCRLBYGCRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-8-10(5-4-6-11(8)13)7-17-12-15-14-9(2)16(12)3/h4-6H,7,13H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline has a molecular weight of 248.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline is sourced from PubChem (CID 63537770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).