2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide

C7H14N6O — CID 106347371

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1n[nH]c(N)n1)C(N)=O
InChIInChI=1S/C7H14N6O/c1-3(2)4(5(8)14)10-7-11-6(9)12-13-7/h3-4H,1-2H3,(H2,8,14)(H4,9,10,11,12,13)
InChIKeyVKSZYSYUQKUHKR-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.69
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide (PubChem CID 106347371) has the molecular formula C7H14N6O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide
PubChem CID106347371
Molecular FormulaC7H14N6O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1n[nH]c(N)n1)C(N)=O
InChIInChI=1S/C7H14N6O/c1-3(2)4(5(8)14)10-7-11-6(9)12-13-7/h3-4H,1-2H3,(H2,8,14)(H4,9,10,11,12,13)
InChIKeyVKSZYSYUQKUHKR-UHFFFAOYSA-N
XLogP-0.69
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide (CID 106347371) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide is CC(C)C(Nc1n[nH]c(N)n1)C(N)=O.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide?
The InChIKey is VKSZYSYUQKUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6O/c1-3(2)4(5(8)14)10-7-11-6(9)12-13-7/h3-4H,1-2H3,(H2,8,14)(H4,9,10,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide has a molecular weight of 198.23 g/mol, XLogP of -0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106347371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).