N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide

C16H16N4O2 — CID 1088599

IUPACN-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H16N4O2/c1-19(12-5-7-13(22-3)8-6-12)16(21)11-4-9-15-14(10-11)17-18-20(15)2/h4-10H,1-3H3
InChIKeyZBPFWKFDBYZMCR-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.25
Rot. Bonds3

About N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide

N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide (PubChem CID 1088599) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
PubChem CID1088599
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H16N4O2/c1-19(12-5-7-13(22-3)8-6-12)16(21)11-4-9-15-14(10-11)17-18-20(15)2/h4-10H,1-3H3
InChIKeyZBPFWKFDBYZMCR-UHFFFAOYSA-N
XLogP2.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide (CID 1088599) is N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide is COc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide?
The InChIKey is ZBPFWKFDBYZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19(12-5-7-13(22-3)8-6-12)16(21)11-4-9-15-14(10-11)17-18-20(15)2/h4-10H,1-3H3.
What are the key properties of N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide?
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 1088599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).