5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine

C6H12N4S — CID 13451787

IUPAC5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine
SMILESCCCn1nc(SC)nc1N
InChIInChI=1S/C6H12N4S/c1-3-4-10-5(7)8-6(9-10)11-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyMBMMVFXGPRSRAA-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.99
Rot. Bonds3

About 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine

5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine (PubChem CID 13451787) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine
PubChem CID13451787
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine
SMILESCCCn1nc(SC)nc1N
InChIInChI=1S/C6H12N4S/c1-3-4-10-5(7)8-6(9-10)11-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyMBMMVFXGPRSRAA-UHFFFAOYSA-N
XLogP0.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine (CID 13451787) is 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine is CCCn1nc(SC)nc1N.
What is the InChIKey of 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine?
The InChIKey is MBMMVFXGPRSRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-4-10-5(7)8-6(9-10)11-2/h3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine?
5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine has a molecular weight of 172.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 13451787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).