5-butan-2-yl-1H-1,2,4-triazol-3-amine

C6H12N4 — CID 3832924

IUPAC5-butan-2-yl-1H-1,2,4-triazol-3-amine
SMILESCCC(C)c1nc(N)n[nH]1
InChIInChI=1S/C6H12N4/c1-3-4(2)5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyMSLQHPCPTQDLBO-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.90
Rot. Bonds2

About 5-butan-2-yl-1H-1,2,4-triazol-3-amine

5-butan-2-yl-1H-1,2,4-triazol-3-amine (PubChem CID 3832924) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 5-butan-2-yl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-butan-2-yl-1H-1,2,4-triazol-3-amine
PubChem CID3832924
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name5-butan-2-yl-1H-1,2,4-triazol-3-amine
SMILESCCC(C)c1nc(N)n[nH]1
InChIInChI=1S/C6H12N4/c1-3-4(2)5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyMSLQHPCPTQDLBO-UHFFFAOYSA-N
XLogP0.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-butan-2-yl-1H-1,2,4-triazol-3-amine (CID 3832924) is 5-butan-2-yl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-butan-2-yl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-butan-2-yl-1H-1,2,4-triazol-3-amine is CCC(C)c1nc(N)n[nH]1.
What is the InChIKey of 5-butan-2-yl-1H-1,2,4-triazol-3-amine?
The InChIKey is MSLQHPCPTQDLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-3-4(2)5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H3,7,8,9,10).
What are the key properties of 5-butan-2-yl-1H-1,2,4-triazol-3-amine?
5-butan-2-yl-1H-1,2,4-triazol-3-amine has a molecular weight of 140.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3832924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).