N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide

C21H17ClN4O3 — CID 1257972

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1
InChIInChI=1S/C21H17ClN4O3/c1-28-15-8-13(9-16(10-15)29-2)21(27)23-18-12-20-19(11-17(18)22)24-26(25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27)
InChIKeyUNCBGSCLSWCCRV-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.34
Rot. Bonds5

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide (PubChem CID 1257972) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide
PubChem CID1257972
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1
InChIInChI=1S/C21H17ClN4O3/c1-28-15-8-13(9-16(10-15)29-2)21(27)23-18-12-20-19(11-17(18)22)24-26(25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27)
InChIKeyUNCBGSCLSWCCRV-UHFFFAOYSA-N
XLogP4.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide (CID 1257972) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide?
The InChIKey is UNCBGSCLSWCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-28-15-8-13(9-16(10-15)29-2)21(27)23-18-12-20-19(11-17(18)22)24-26(25-20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide has a molecular weight of 408.85 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 1257972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).