1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide

C17H21ClN4O2 — CID 51099460

IUPAC1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1nc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H21ClN4O2/c1-3-21(10-13-8-9-24-11-13)17(23)16-19-12(2)22(20-16)15-7-5-4-6-14(15)18/h4-7,13H,3,8-11H2,1-2H3
InChIKeyGKPUSYBXAVQSGS-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.73
Rot. Bonds5

About 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide

1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 51099460) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID51099460
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1nc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H21ClN4O2/c1-3-21(10-13-8-9-24-11-13)17(23)16-19-12(2)22(20-16)15-7-5-4-6-14(15)18/h4-7,13H,3,8-11H2,1-2H3
InChIKeyGKPUSYBXAVQSGS-UHFFFAOYSA-N
XLogP2.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide (CID 51099460) is 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide is CCN(CC1CCOC1)C(=O)c1nc(C)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GKPUSYBXAVQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-3-21(10-13-8-9-24-11-13)17(23)16-19-12(2)22(20-16)15-7-5-4-6-14(15)18/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide?
1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 51099460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).