[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea

C5H8N6O — CID 3820835

IUPAC[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea
SMILESNC(=O)N=C(N)Cn1cncn1
InChIInChI=1S/C5H8N6O/c6-4(10-5(7)12)1-11-3-8-2-9-11/h2-3H,1H2,(H4,6,7,10,12)
InChIKeyIFHHSMWQYHRBFE-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.29
Rot. Bonds2

About [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea

[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea (PubChem CID 3820835) has the molecular formula C5H8N6O and a molecular weight of 168.16 g/mol. Its IUPAC name is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea.

Molecular Properties

Compound Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea
PubChem CID3820835
Molecular FormulaC5H8N6O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea
SMILESNC(=O)N=C(N)Cn1cncn1
InChIInChI=1S/C5H8N6O/c6-4(10-5(7)12)1-11-3-8-2-9-11/h2-3H,1H2,(H4,6,7,10,12)
InChIKeyIFHHSMWQYHRBFE-UHFFFAOYSA-N
XLogP-1.29
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea?
The IUPAC name of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea (CID 3820835) is [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea.
What is the SMILES notation for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea?
The canonical SMILES for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea is NC(=O)N=C(N)Cn1cncn1.
What is the InChIKey of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea?
The InChIKey is IFHHSMWQYHRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6O/c6-4(10-5(7)12)1-11-3-8-2-9-11/h2-3H,1H2,(H4,6,7,10,12).
What are the key properties of [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea?
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea has a molecular weight of 168.16 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,2,4-triazol-1-yl)ethylidene]urea is sourced from PubChem (CID 3820835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).