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

C5H8N8 — CID 536693

IUPAC5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2nc(N)n[nH]2)n1
InChIInChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)
InChIKeyMBNDVRNZPXEYHL-UHFFFAOYSA-N
MW180.18 g/mol
LogP-1.32
Rot. Bonds2

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

5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 536693) has the molecular formula C5H8N8 and a molecular weight of 180.18 g/mol. Its IUPAC name is 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID536693
Molecular FormulaC5H8N8
Molecular Weight180.18 g/mol
Exact Mass180.09
IUPAC Name5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2nc(N)n[nH]2)n1
InChIInChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)
InChIKeyMBNDVRNZPXEYHL-UHFFFAOYSA-N
XLogP-1.32
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine (CID 536693) is 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(Cc2nc(N)n[nH]2)n1.
What is the InChIKey of 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MBNDVRNZPXEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13).
What are the key properties of 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine?
5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 180.18 g/mol, XLogP of -1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).