1,3-diaminourea;2H-triazole

C3H9N7O — CID 161045839

IUPAC1,3-diaminourea;2H-triazole
SMILESNNC(=O)NN.c1cn[nH]n1
InChIInChI=1S/C2H3N3.CH6N4O/c1-2-4-5-3-1;2-4-1(6)5-3/h1-2H,(H,3,4,5);2-3H2,(H2,4,5,6)
InChIKeyUBMJZMQOKANBIX-UHFFFAOYSA-N
MW159.15 g/mol
LogP-2.16
Rot. Bonds

About 1,3-diaminourea;2H-triazole

1,3-diaminourea;2H-triazole (PubChem CID 161045839) has the molecular formula C3H9N7O and a molecular weight of 159.15 g/mol. Its IUPAC name is 1,3-diaminourea;2H-triazole.

Molecular Properties

Compound Name1,3-diaminourea;2H-triazole
PubChem CID161045839
Molecular FormulaC3H9N7O
Molecular Weight159.15 g/mol
Exact Mass159.09
IUPAC Name1,3-diaminourea;2H-triazole
SMILESNNC(=O)NN.c1cn[nH]n1
InChIInChI=1S/C2H3N3.CH6N4O/c1-2-4-5-3-1;2-4-1(6)5-3/h1-2H,(H,3,4,5);2-3H2,(H2,4,5,6)
InChIKeyUBMJZMQOKANBIX-UHFFFAOYSA-N
XLogP-2.16
TPSA134.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

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1,3-diaminourea;methane
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magnesium 1,3-diaminourea
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CID 172800195
CID 172800195
1,3-diaminourea;phosphane
CID 159962214
(1,2,3-15N3)2H-triazole
CID 160536182
chromium(3+);2H-triazole;trichloride
CID 174956175
samarium(3+);2H-triazole;trichloride
CID 174956176
sulfane;2H-triazole
CID 155277747
cycloheptane;1,3-diaminourea
CID 18624283
1,3-diaminourea;oxalic acid
CID 174832564
zinc;2H-triazole;dibromide
CID 174751003

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminourea;2H-triazole?
The IUPAC name of 1,3-diaminourea;2H-triazole (CID 161045839) is 1,3-diaminourea;2H-triazole.
What is the SMILES notation for 1,3-diaminourea;2H-triazole?
The canonical SMILES for 1,3-diaminourea;2H-triazole is NNC(=O)NN.c1cn[nH]n1.
What is the InChIKey of 1,3-diaminourea;2H-triazole?
The InChIKey is UBMJZMQOKANBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3.CH6N4O/c1-2-4-5-3-1;2-4-1(6)5-3/h1-2H,(H,3,4,5);2-3H2,(H2,4,5,6).
What are the key properties of 1,3-diaminourea;2H-triazole?
1,3-diaminourea;2H-triazole has a molecular weight of 159.15 g/mol, XLogP of -2.16, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminourea;2H-triazole is sourced from PubChem (CID 161045839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).