methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate

C7H12N4O2 — CID 165467046

IUPACmethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCNCc1n[nH]nc1C(=O)OC
InChIInChI=1S/C7H12N4O2/c1-3-8-4-5-6(7(12)13-2)10-11-9-5/h8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyKFFPANZHCDJNJZ-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.30
Rot. Bonds4

About methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate

methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate (PubChem CID 165467046) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
PubChem CID165467046
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Namemethyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate
SMILESCCNCc1n[nH]nc1C(=O)OC
InChIInChI=1S/C7H12N4O2/c1-3-8-4-5-6(7(12)13-2)10-11-9-5/h8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyKFFPANZHCDJNJZ-UHFFFAOYSA-N
XLogP-0.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate (CID 165467046) is methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate is CCNCc1n[nH]nc1C(=O)OC.
What is the InChIKey of methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
The InChIKey is KFFPANZHCDJNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-8-4-5-6(7(12)13-2)10-11-9-5/h8H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate?
methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate has a molecular weight of 184.20 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(ethylaminomethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).