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

C7H13N3S — CID 123915187

IUPAC1-butyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCCCn1ncnc1SC
InChIInChI=1S/C7H13N3S/c1-3-4-5-10-7(11-2)8-6-9-10/h6H,3-5H2,1-2H3
InChIKeyWZDVWUUHLQMTCX-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.80
Rot. Bonds4

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

1-butyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 123915187) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-butyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID123915187
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-butyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCCCn1ncnc1SC
InChIInChI=1S/C7H13N3S/c1-3-4-5-10-7(11-2)8-6-9-10/h6H,3-5H2,1-2H3
InChIKeyWZDVWUUHLQMTCX-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-butyl-5-methylsulfanyl-1,2,4-triazole (CID 123915187) is 1-butyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-methylsulfanyl-1,2,4-triazole is CCCCn1ncnc1SC.
What is the InChIKey of 1-butyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is WZDVWUUHLQMTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-4-5-10-7(11-2)8-6-9-10/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-methylsulfanyl-1,2,4-triazole?
1-butyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 171.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 123915187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).