1,3,5-triaminocyclohexa-2,4-dien-1-ol

C6H11N3O — CID 139703161

IUPAC1,3,5-triaminocyclohexa-2,4-dien-1-ol
SMILESNC1=CC(N)(O)CC(N)=C1
InChIInChI=1S/C6H11N3O/c7-4-1-5(8)3-6(9,10)2-4/h1-2,10H,3,7-9H2
InChIKeyJTCXWKMTWGESHL-UHFFFAOYSA-N
MW141.17 g/mol
LogP-1.28
Rot. Bonds

About 1,3,5-triaminocyclohexa-2,4-dien-1-ol

1,3,5-triaminocyclohexa-2,4-dien-1-ol (PubChem CID 139703161) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 1,3,5-triaminocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,3,5-triaminocyclohexa-2,4-dien-1-ol
PubChem CID139703161
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name1,3,5-triaminocyclohexa-2,4-dien-1-ol
SMILESNC1=CC(N)(O)CC(N)=C1
InChIInChI=1S/C6H11N3O/c7-4-1-5(8)3-6(9,10)2-4/h1-2,10H,3,7-9H2
InChIKeyJTCXWKMTWGESHL-UHFFFAOYSA-N
XLogP-1.28
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triaminocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,3,5-triaminocyclohexa-2,4-dien-1-ol (CID 139703161) is 1,3,5-triaminocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,3,5-triaminocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,3,5-triaminocyclohexa-2,4-dien-1-ol is NC1=CC(N)(O)CC(N)=C1.
What is the InChIKey of 1,3,5-triaminocyclohexa-2,4-dien-1-ol?
The InChIKey is JTCXWKMTWGESHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c7-4-1-5(8)3-6(9,10)2-4/h1-2,10H,3,7-9H2.
What are the key properties of 1,3,5-triaminocyclohexa-2,4-dien-1-ol?
1,3,5-triaminocyclohexa-2,4-dien-1-ol has a molecular weight of 141.17 g/mol, XLogP of -1.28, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triaminocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139703161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).