N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide

C16H21N5O2 — CID 48504001

IUPACN-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C16H21N5O2/c1-4-20(5-2)15(22)10-17-16(23)14-11-21(19-18-14)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,23)
InChIKeyFHOHUWPPCSHEBH-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.17
Rot. Bonds6

About N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide

N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 48504001) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID48504001
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C16H21N5O2/c1-4-20(5-2)15(22)10-17-16(23)14-11-21(19-18-14)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,23)
InChIKeyFHOHUWPPCSHEBH-UHFFFAOYSA-N
XLogP1.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide (CID 48504001) is N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide is CCN(CC)C(=O)CNC(=O)c1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is FHOHUWPPCSHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-20(5-2)15(22)10-17-16(23)14-11-21(19-18-14)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,23).
What are the key properties of N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide?
N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-oxoethyl]-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 48504001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).