ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole

C6H13N3S — CID 91546517

IUPACethane;4-methyl-3-methylsulfanyl-1,2,4-triazole
SMILESCC.CSc1nncn1C
InChIInChI=1S/C4H7N3S.C2H6/c1-7-3-5-6-4(7)8-2;1-2/h3H,1-2H3;1-2H3
InChIKeyKDKQRRAUXCVITK-UHFFFAOYSA-N
MW159.26 g/mol
LogP1.56
Rot. Bonds1

About ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole

ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole (PubChem CID 91546517) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;4-methyl-3-methylsulfanyl-1,2,4-triazole
PubChem CID91546517
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Nameethane;4-methyl-3-methylsulfanyl-1,2,4-triazole
SMILESCC.CSc1nncn1C
InChIInChI=1S/C4H7N3S.C2H6/c1-7-3-5-6-4(7)8-2;1-2/h3H,1-2H3;1-2H3
InChIKeyKDKQRRAUXCVITK-UHFFFAOYSA-N
XLogP1.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
4-ethyl-3-methylsulfanyl-1,2,4-triazole
CID 39969095
3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 47004082
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
(4-methyl-1,2,4-triazol-3-yl) 2-hydroxypropanedithioate
CID 173408145
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18708260
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole (CID 91546517) is ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole is CC.CSc1nncn1C.
What is the InChIKey of ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is KDKQRRAUXCVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S.C2H6/c1-7-3-5-6-4(7)8-2;1-2/h3H,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole?
ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 159.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 91546517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).