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

C14H15N5S — CID 17399209

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1CSc1nnc(C)n1C
InChIInChI=1S/C14H15N5S/c1-9-13(8-20-14-18-17-10(2)19(14)3)16-12-7-5-4-6-11(12)15-9/h4-7H,8H2,1-3H3
InChIKeyCXQHYMOZDGQPAG-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.67
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline (PubChem CID 17399209) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
PubChem CID17399209
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1CSc1nnc(C)n1C
InChIInChI=1S/C14H15N5S/c1-9-13(8-20-14-18-17-10(2)19(14)3)16-12-7-5-4-6-11(12)15-9/h4-7H,8H2,1-3H3
InChIKeyCXQHYMOZDGQPAG-UHFFFAOYSA-N
XLogP2.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
2-(imidazo[1,2-a]pyrazin-8-ylsulfanylmethyl)-3-methylquinoxaline
CID 99801217
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
2-methyl-3-(2-methylpropylsulfanylmethyl)quinoxaline
CID 112779380
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 63456783
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1250028
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 55223020

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline (CID 17399209) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline is Cc1nc2ccccc2nc1CSc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline?
The InChIKey is CXQHYMOZDGQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-9-13(8-20-14-18-17-10(2)19(14)3)16-12-7-5-4-6-11(12)15-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline has a molecular weight of 285.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline is sourced from PubChem (CID 17399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).