(5-amino-1,2-dihydrotriazol-3-yl)methyl formate

C4H8N4O2 — CID 174963878

IUPAC(5-amino-1,2-dihydrotriazol-3-yl)methyl formate
SMILESNC1=CN(COC=O)NN1
InChIInChI=1S/C4H8N4O2/c5-4-1-8(7-6-4)2-10-3-9/h1,3,6-7H,2,5H2
InChIKeyUSWYZLCLYRPBGQ-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.80
Rot. Bonds3

About (5-amino-1,2-dihydrotriazol-3-yl)methyl formate

(5-amino-1,2-dihydrotriazol-3-yl)methyl formate (PubChem CID 174963878) has the molecular formula C4H8N4O2 and a molecular weight of 144.13 g/mol. Its IUPAC name is (5-amino-1,2-dihydrotriazol-3-yl)methyl formate.

Molecular Properties

Compound Name(5-amino-1,2-dihydrotriazol-3-yl)methyl formate
PubChem CID174963878
Molecular FormulaC4H8N4O2
Molecular Weight144.13 g/mol
Exact Mass144.06
IUPAC Name(5-amino-1,2-dihydrotriazol-3-yl)methyl formate
SMILESNC1=CN(COC=O)NN1
InChIInChI=1S/C4H8N4O2/c5-4-1-8(7-6-4)2-10-3-9/h1,3,6-7H,2,5H2
InChIKeyUSWYZLCLYRPBGQ-UHFFFAOYSA-N
XLogP-1.80
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,2-dihydrotriazol-3-yl)methyl formate?
The IUPAC name of (5-amino-1,2-dihydrotriazol-3-yl)methyl formate (CID 174963878) is (5-amino-1,2-dihydrotriazol-3-yl)methyl formate.
What is the SMILES notation for (5-amino-1,2-dihydrotriazol-3-yl)methyl formate?
The canonical SMILES for (5-amino-1,2-dihydrotriazol-3-yl)methyl formate is NC1=CN(COC=O)NN1.
What is the InChIKey of (5-amino-1,2-dihydrotriazol-3-yl)methyl formate?
The InChIKey is USWYZLCLYRPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O2/c5-4-1-8(7-6-4)2-10-3-9/h1,3,6-7H,2,5H2.
What are the key properties of (5-amino-1,2-dihydrotriazol-3-yl)methyl formate?
(5-amino-1,2-dihydrotriazol-3-yl)methyl formate has a molecular weight of 144.13 g/mol, XLogP of -1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,2-dihydrotriazol-3-yl)methyl formate is sourced from PubChem (CID 174963878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).