4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole

C9H15N3OS — CID 121304422

IUPAC4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCSc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C9H15N3OS/c1-12-8(10-11-9(12)14-2)7-3-5-13-6-4-7/h7H,3-6H2,1-2H3
InChIKeyKRZXGIFNLBHBQD-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.43
Rot. Bonds2

About 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 121304422) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID121304422
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCSc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C9H15N3OS/c1-12-8(10-11-9(12)14-2)7-3-5-13-6-4-7/h7H,3-6H2,1-2H3
InChIKeyKRZXGIFNLBHBQD-UHFFFAOYSA-N
XLogP1.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(tetrahydro-2H-pyran-4-ylmethyl)piperidine
CID 50955483
4-Methyl-3-(oxan-2-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazole
CID 53569183
3-[(3-Chloropropyl)thio]-4-methyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole
CID 59150490
3-Tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
CID 59485489
4-Methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 115395424
4-Methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole
CID 121304446
3-Butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 126565816
1,3-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 146512062
4-Methyl-3-methylsulfinyl-5-(oxan-4-yl)-1,2,4-triazole
CID 154985768
4-Methyl-3-(oxan-4-yl)-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazole
CID 156448113
3,4-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 163912660
1-isobutyl-4-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine
CID 26330577

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole (CID 121304422) is 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole is CSc1nnc(C2CCOCC2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is KRZXGIFNLBHBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-12-8(10-11-9(12)14-2)7-3-5-13-6-4-7/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 213.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 121304422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).