N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

C21H13ClFN5O2 — CID 2235813

IUPACN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl
InChIInChI=1S/C21H13ClFN5O2/c1-30-20-7-4-14(10-16(20)22)28-26-18-6-3-13(9-19(18)27-28)25-21(29)15-5-2-12(11-24)8-17(15)23/h2-10H,1H3,(H,25,29)
InChIKeyWAZPYRFPKFFHGF-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.35
Rot. Bonds4

About N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide (PubChem CID 2235813) has the molecular formula C21H13ClFN5O2 and a molecular weight of 421.82 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide
PubChem CID2235813
Molecular FormulaC21H13ClFN5O2
Molecular Weight421.82 g/mol
Exact Mass421.07
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl
InChIInChI=1S/C21H13ClFN5O2/c1-30-20-7-4-14(10-16(20)22)28-26-18-6-3-13(9-19(18)27-28)25-21(29)15-5-2-12(11-24)8-17(15)23/h2-10H,1H3,(H,25,29)
InChIKeyWAZPYRFPKFFHGF-UHFFFAOYSA-N
XLogP4.35
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395989
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-ethoxybenzamide
CID 16034446
3-chloro-N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-methoxybenzamide
CID 16034820
2-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 1047579
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-fluorobenzamide
CID 1216139
3,5-dichloro-N-[2-(4-ethylphenyl)-2H-benzotriazol-5-yl]-4-methoxybenzamide
CID 3938583
2-fluoro-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]benzamide
CID 1102697
5-chloro-N-[2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-yl]-2-methoxybenzamide
CID 1363784
2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 2269265
N-[2-(4-butylphenyl)-6-chloro-2H-benzotriazol-5-yl]-4-methoxybenzamide
CID 4594546
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-fluorobenzamide
CID 15987521
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-propoxybenzamide
CID 15991061

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide (CID 2235813) is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide is COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide?
The InChIKey is WAZPYRFPKFFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O2/c1-30-20-7-4-14(10-16(20)22)28-26-18-6-3-13(9-19(18)27-28)25-21(29)15-5-2-12(11-24)8-17(15)23/h2-10H,1H3,(H,25,29).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide?
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide has a molecular weight of 421.82 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 2235813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).