2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate

C8H11N9O2 — CID 83215607

IUPAC2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C8H11N9O2/c9-5-14-7(12-1-2-19-6(10)18)16-8(15-5)17-4-11-3-13-17/h3-4H,1-2H2,(H2,10,18)(H3,9,12,14,15,16)
InChIKeyOPQOKQVQEAWEPN-UHFFFAOYSA-N
MW265.24 g/mol
LogP-1.46
Rot. Bonds5

About 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate

2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate (PubChem CID 83215607) has the molecular formula C8H11N9O2 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
PubChem CID83215607
Molecular FormulaC8H11N9O2
Molecular Weight265.24 g/mol
Exact Mass265.10
IUPAC Name2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C8H11N9O2/c9-5-14-7(12-1-2-19-6(10)18)16-8(15-5)17-4-11-3-13-17/h3-4H,1-2H2,(H2,10,18)(H3,9,12,14,15,16)
InChIKeyOPQOKQVQEAWEPN-UHFFFAOYSA-N
XLogP-1.46
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate?
The IUPAC name of 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate (CID 83215607) is 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate?
The canonical SMILES for 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate is NC(=O)OCCNc1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate?
The InChIKey is OPQOKQVQEAWEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N9O2/c9-5-14-7(12-1-2-19-6(10)18)16-8(15-5)17-4-11-3-13-17/h3-4H,1-2H2,(H2,10,18)(H3,9,12,14,15,16).
What are the key properties of 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate?
2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate has a molecular weight of 265.24 g/mol, XLogP of -1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate is sourced from PubChem (CID 83215607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).