N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide

C23H21ClN4O2 — CID 3900924

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15(2)14-30-18-10-8-16(9-11-18)23(29)25-20-13-22-21(12-19(20)24)26-28(27-22)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,25,29)
InChIKeyULVAZAAEJIEJOT-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.36
Rot. Bonds6

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide (PubChem CID 3900924) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide
PubChem CID3900924
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15(2)14-30-18-10-8-16(9-11-18)23(29)25-20-13-22-21(12-19(20)24)26-28(27-22)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,25,29)
InChIKeyULVAZAAEJIEJOT-UHFFFAOYSA-N
XLogP5.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide (CID 3900924) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide?
The InChIKey is ULVAZAAEJIEJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-15(2)14-30-18-10-8-16(9-11-18)23(29)25-20-13-22-21(12-19(20)24)26-28(27-22)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,25,29).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide has a molecular weight of 420.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3900924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).