N-(cyanomethyl)-3-ethyltriazole-4-carboxamide

C7H9N5O — CID 130991623

IUPACN-(cyanomethyl)-3-ethyltriazole-4-carboxamide
SMILESCCn1nncc1C(=O)NCC#N
InChIInChI=1S/C7H9N5O/c1-2-12-6(5-10-11-12)7(13)9-4-3-8/h5H,2,4H2,1H3,(H,9,13)
InChIKeyMLYMZYILMGPCBY-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.45
Rot. Bonds3

About N-(cyanomethyl)-3-ethyltriazole-4-carboxamide

N-(cyanomethyl)-3-ethyltriazole-4-carboxamide (PubChem CID 130991623) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is N-(cyanomethyl)-3-ethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-ethyltriazole-4-carboxamide
PubChem CID130991623
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC NameN-(cyanomethyl)-3-ethyltriazole-4-carboxamide
SMILESCCn1nncc1C(=O)NCC#N
InChIInChI=1S/C7H9N5O/c1-2-12-6(5-10-11-12)7(13)9-4-3-8/h5H,2,4H2,1H3,(H,9,13)
InChIKeyMLYMZYILMGPCBY-UHFFFAOYSA-N
XLogP-0.45
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-ethyltriazole-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-3-ethyltriazole-4-carboxamide (CID 130991623) is N-(cyanomethyl)-3-ethyltriazole-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-3-ethyltriazole-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-3-ethyltriazole-4-carboxamide is CCn1nncc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-ethyltriazole-4-carboxamide?
The InChIKey is MLYMZYILMGPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-2-12-6(5-10-11-12)7(13)9-4-3-8/h5H,2,4H2,1H3,(H,9,13).
What are the key properties of N-(cyanomethyl)-3-ethyltriazole-4-carboxamide?
N-(cyanomethyl)-3-ethyltriazole-4-carboxamide has a molecular weight of 179.18 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-ethyltriazole-4-carboxamide is sourced from PubChem (CID 130991623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).