N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide

C20H11ClFN5O — CID 15987533

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(F)c1
InChIInChI=1S/C20H11ClFN5O/c21-15-9-18-19(26-27(25-18)13-4-2-1-3-5-13)10-17(15)24-20(28)14-7-6-12(11-23)8-16(14)22/h1-10H,(H,24,28)
InChIKeyCWYRVBFAUUQULF-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.34
Rot. Bonds3

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide (PubChem CID 15987533) has the molecular formula C20H11ClFN5O and a molecular weight of 391.79 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide
PubChem CID15987533
Molecular FormulaC20H11ClFN5O
Molecular Weight391.79 g/mol
Exact Mass391.06
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(F)c1
InChIInChI=1S/C20H11ClFN5O/c21-15-9-18-19(26-27(25-18)13-4-2-1-3-5-13)10-17(15)24-20(28)14-7-6-12(11-23)8-16(14)22/h1-10H,(H,24,28)
InChIKeyCWYRVBFAUUQULF-UHFFFAOYSA-N
XLogP4.34
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.34
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-cyano-2-fluorobenzamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide (CID 15987533) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide is N#Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(F)c1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide?
The InChIKey is CWYRVBFAUUQULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN5O/c21-15-9-18-19(26-27(25-18)13-4-2-1-3-5-13)10-17(15)24-20(28)14-7-6-12(11-23)8-16(14)22/h1-10H,(H,24,28).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-cyano-2-fluorobenzamide has a molecular weight of 391.79 g/mol, XLogP of 4.34, 3 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-cyano-2-fluorobenzamide is sourced from PubChem (CID 15987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).