1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

C16H16ClN5O2 — CID 42359967

IUPAC1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)on1
InChIInChI=1S/C16H16ClN5O2/c1-11-7-13(24-19-11)9-21(2)16(23)15-10-22(20-18-15)8-12-5-3-4-6-14(12)17/h3-7,10H,8-9H2,1-2H3
InChIKeyBHWSHWUBBQWCID-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.55
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 42359967) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID42359967
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)on1
InChIInChI=1S/C16H16ClN5O2/c1-11-7-13(24-19-11)9-21(2)16(23)15-10-22(20-18-15)8-12-5-3-4-6-14(12)17/h3-7,10H,8-9H2,1-2H3
InChIKeyBHWSHWUBBQWCID-UHFFFAOYSA-N
XLogP2.55
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (CID 42359967) is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is Cc1cc(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)on1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is BHWSHWUBBQWCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-11-7-13(24-19-11)9-21(2)16(23)15-10-22(20-18-15)8-12-5-3-4-6-14(12)17/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42359967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).