4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole

C8H15N3S — CID 23459247

IUPAC4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCCCn1c(C)nnc1SC
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)9-10-8(11)12-3/h4-6H2,1-3H3
InChIKeySJHKEOXBXYMKLC-UHFFFAOYSA-N
MW185.30 g/mol
LogP2.11
Rot. Bonds4

About 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole

4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 23459247) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID23459247
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCCCn1c(C)nnc1SC
InChIInChI=1S/C8H15N3S/c1-4-5-6-11-7(2)9-10-8(11)12-3/h4-6H2,1-3H3
InChIKeySJHKEOXBXYMKLC-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole (CID 23459247) is 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole is CCCCn1c(C)nnc1SC.
What is the InChIKey of 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is SJHKEOXBXYMKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-5-6-11-7(2)9-10-8(11)12-3/h4-6H2,1-3H3.
What are the key properties of 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole?
4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 185.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 23459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).