1,1-diaminourea;1,3,5-triazine

C4H9N7O — CID 174621515

IUPAC1,1-diaminourea;1,3,5-triazine
SMILESNC(=O)N(N)N.c1ncncn1
InChIInChI=1S/C3H3N3.CH6N4O/c1-4-2-6-3-5-1;2-1(6)5(3)4/h1-3H;3-4H2,(H2,2,6)
InChIKeyRNQLKPZLPXMNRV-UHFFFAOYSA-N
MW171.16 g/mol
LogP-2.01
Rot. Bonds

About 1,1-diaminourea;1,3,5-triazine

1,1-diaminourea;1,3,5-triazine (PubChem CID 174621515) has the molecular formula C4H9N7O and a molecular weight of 171.16 g/mol. Its IUPAC name is 1,1-diaminourea;1,3,5-triazine.

Molecular Properties

Compound Name1,1-diaminourea;1,3,5-triazine
PubChem CID174621515
Molecular FormulaC4H9N7O
Molecular Weight171.16 g/mol
Exact Mass171.09
IUPAC Name1,1-diaminourea;1,3,5-triazine
SMILESNC(=O)N(N)N.c1ncncn1
InChIInChI=1S/C3H3N3.CH6N4O/c1-4-2-6-3-5-1;2-1(6)5(3)4/h1-3H;3-4H2,(H2,2,6)
InChIKeyRNQLKPZLPXMNRV-UHFFFAOYSA-N
XLogP-2.01
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diaminourea;1,3,5-triazine?
The IUPAC name of 1,1-diaminourea;1,3,5-triazine (CID 174621515) is 1,1-diaminourea;1,3,5-triazine.
What is the SMILES notation for 1,1-diaminourea;1,3,5-triazine?
The canonical SMILES for 1,1-diaminourea;1,3,5-triazine is NC(=O)N(N)N.c1ncncn1.
What is the InChIKey of 1,1-diaminourea;1,3,5-triazine?
The InChIKey is RNQLKPZLPXMNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.CH6N4O/c1-4-2-6-3-5-1;2-1(6)5(3)4/h1-3H;3-4H2,(H2,2,6).
What are the key properties of 1,1-diaminourea;1,3,5-triazine?
1,1-diaminourea;1,3,5-triazine has a molecular weight of 171.16 g/mol, XLogP of -2.01, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminourea;1,3,5-triazine is sourced from PubChem (CID 174621515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).