N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide

C11H13N5O — CID 114208934

IUPACN-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide
SMILESC#CCN(CC#N)C(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C11H13N5O/c1-3-5-9-13-10(15-14-9)11(17)16(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3,(H,13,14,15)
InChIKeyKCLACKMQGHCSNZ-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.36
Rot. Bonds5

About N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide

N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114208934) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114208934
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC NameN-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide
SMILESC#CCN(CC#N)C(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C11H13N5O/c1-3-5-9-13-10(15-14-9)11(17)16(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3,(H,13,14,15)
InChIKeyKCLACKMQGHCSNZ-UHFFFAOYSA-N
XLogP0.36
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide (CID 114208934) is N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide is C#CCN(CC#N)C(=O)c1n[nH]c(CCC)n1.
What is the InChIKey of N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is KCLACKMQGHCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-3-5-9-13-10(15-14-9)11(17)16(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3,(H,13,14,15).
What are the key properties of N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide?
N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114208934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).