2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C24H21Cl2N7O — CID 146533769

IUPAC2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nn([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)C3C=CC=CC3)nc2c1
InChIInChI=1S/C24H21Cl2N7O/c1-15-7-8-20-21(9-15)31-33(30-20)22(16-5-3-2-4-6-16)12-27-24(34)23-18(25)10-17(11-19(23)26)32-13-28-29-14-32/h2-5,7-11,13-14,16,22H,6,12H2,1H3,(H,27,34)/t16?,22-/m0/s1
InChIKeyWAOYGWRVTNGIMF-XLDIYJRPSA-N
MW494.39 g/mol
LogP4.73
Rot. Bonds6

About 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 146533769) has the molecular formula C24H21Cl2N7O and a molecular weight of 494.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID146533769
Molecular FormulaC24H21Cl2N7O
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Name2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nn([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)C3C=CC=CC3)nc2c1
InChIInChI=1S/C24H21Cl2N7O/c1-15-7-8-20-21(9-15)31-33(30-20)22(16-5-3-2-4-6-16)12-27-24(34)23-18(25)10-17(11-19(23)26)32-13-28-29-14-32/h2-5,7-11,13-14,16,22H,6,12H2,1H3,(H,27,34)/t16?,22-/m0/s1
InChIKeyWAOYGWRVTNGIMF-XLDIYJRPSA-N
XLogP4.73
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 146533769) is 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2nn([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)C3C=CC=CC3)nc2c1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is WAOYGWRVTNGIMF-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H21Cl2N7O/c1-15-7-8-20-21(9-15)31-33(30-20)22(16-5-3-2-4-6-16)12-27-24(34)23-18(25)10-17(11-19(23)26)32-13-28-29-14-32/h2-5,7-11,13-14,16,22H,6,12H2,1H3,(H,27,34)/t16?,22-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 494.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 146533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).