isocyanic acid;1,3,5-triazine

C5H5N5O2 — CID 88847534

IUPACisocyanic acid;1,3,5-triazine
SMILESN=C=O.N=C=O.c1ncncn1
InChIInChI=1S/C3H3N3.2CHNO/c1-4-2-6-3-5-1;2*2-1-3/h1-3H;2*2H
InChIKeyJMKIUWGWMWZGTP-UHFFFAOYSA-N
MW167.13 g/mol
LogP-0.33
Rot. Bonds

About isocyanic acid;1,3,5-triazine

isocyanic acid;1,3,5-triazine (PubChem CID 88847534) has the molecular formula C5H5N5O2 and a molecular weight of 167.13 g/mol. Its IUPAC name is isocyanic acid;1,3,5-triazine.

Molecular Properties

Compound Nameisocyanic acid;1,3,5-triazine
PubChem CID88847534
Molecular FormulaC5H5N5O2
Molecular Weight167.13 g/mol
Exact Mass167.04
IUPAC Nameisocyanic acid;1,3,5-triazine
SMILESN=C=O.N=C=O.c1ncncn1
InChIInChI=1S/C3H3N3.2CHNO/c1-4-2-6-3-5-1;2*2-1-3/h1-3H;2*2H
InChIKeyJMKIUWGWMWZGTP-UHFFFAOYSA-N
XLogP-0.33
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine-2,4-diamine
CID 10435
1,3,5-Triazin-2-amine
CID 20077
4-Methoxy-1,3,5-triazin-2-amine
CID 14288
2-[Carbamoyl(sulfinato)amino]-1,3,5-triazine
CID 17888134
Ureido-s-triazine
CID 19917709
Thiocarbamate s-Triazine
CID 56995632
O-(1,3,5-triazin-2-yl)hydroxylamine
CID 68537593
Guanidino-sym-triazine hydrochloride
CID 129792974
N-sym-triazinyl-N-cyanourea
CID 129798978
2,4-Diamino-15N2-1,3,5-triazine, 98 atom % 15N, 99% (CP)
CID 16213885
Formaldehyde;1,3,5-triazin-2-amine
CID 18544388
Sulfonylurea;1,3,5-triazine
CID 19074086

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,3,5-triazine?
The IUPAC name of isocyanic acid;1,3,5-triazine (CID 88847534) is isocyanic acid;1,3,5-triazine.
What is the SMILES notation for isocyanic acid;1,3,5-triazine?
The canonical SMILES for isocyanic acid;1,3,5-triazine is N=C=O.N=C=O.c1ncncn1.
What is the InChIKey of isocyanic acid;1,3,5-triazine?
The InChIKey is JMKIUWGWMWZGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.2CHNO/c1-4-2-6-3-5-1;2*2-1-3/h1-3H;2*2H.
What are the key properties of isocyanic acid;1,3,5-triazine?
isocyanic acid;1,3,5-triazine has a molecular weight of 167.13 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,3,5-triazine is sourced from PubChem (CID 88847534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).