1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide

C16H16N4O2 — CID 53111394

IUPAC1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nnn2Cc1cccc(OC)c1
InChIInChI=1S/C16H16N4O2/c1-17-16(21)12-6-7-15-14(9-12)18-19-20(15)10-11-4-3-5-13(8-11)22-2/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyONQXSVNRHSHAEP-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.85
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide

1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide (PubChem CID 53111394) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide
PubChem CID53111394
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nnn2Cc1cccc(OC)c1
InChIInChI=1S/C16H16N4O2/c1-17-16(21)12-6-7-15-14(9-12)18-19-20(15)10-11-4-3-5-13(8-11)22-2/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyONQXSVNRHSHAEP-UHFFFAOYSA-N
XLogP1.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide (CID 53111394) is 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nnn2Cc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide?
The InChIKey is ONQXSVNRHSHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-17-16(21)12-6-7-15-14(9-12)18-19-20(15)10-11-4-3-5-13(8-11)22-2/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide?
1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-N-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53111394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).