N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide

C21H17ClN4O2 — CID 23771390

IUPACN-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17ClN4O2/c1-28-17-12-8-15(9-13-17)21(27)23-20(14-6-10-16(22)11-7-14)26-19-5-3-2-4-18(19)24-25-26/h2-13,20H,1H3,(H,23,27)
InChIKeyFUIVEFCEENJLNU-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.07
Rot. Bonds5

About N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide

N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide (PubChem CID 23771390) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide
PubChem CID23771390
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC NameN-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17ClN4O2/c1-28-17-12-8-15(9-13-17)21(27)23-20(14-6-10-16(22)11-7-14)26-19-5-3-2-4-18(19)24-25-26/h2-13,20H,1H3,(H,23,27)
InChIKeyFUIVEFCEENJLNU-UHFFFAOYSA-N
XLogP4.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide (CID 23771390) is N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(c2ccc(Cl)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide?
The InChIKey is FUIVEFCEENJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-28-17-12-8-15(9-13-17)21(27)23-20(14-6-10-16(22)11-7-14)26-19-5-3-2-4-18(19)24-25-26/h2-13,20H,1H3,(H,23,27).
What are the key properties of N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide?
N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide has a molecular weight of 392.85 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-(4-chlorophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 23771390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).