1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide

C23H22Cl3N5O3 — CID 162356206

IUPAC1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide
SMILESCCC(CC)C(=O)Nc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H22Cl3N5O3/c1-3-13(4-2)23(34)28-22-19(21(27)33)29-30-31(22)11-12-9-16(25)18(17(26)10-12)20(32)14-5-7-15(24)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,27,33)(H,28,34)
InChIKeyARRWVPZCOPLTTD-UHFFFAOYSA-N
MW522.82 g/mol
LogP4.99
Rot. Bonds9

About 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide

1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide (PubChem CID 162356206) has the molecular formula C23H22Cl3N5O3 and a molecular weight of 522.82 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide
PubChem CID162356206
Molecular FormulaC23H22Cl3N5O3
Molecular Weight522.82 g/mol
Exact Mass521.08
IUPAC Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide
SMILESCCC(CC)C(=O)Nc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H22Cl3N5O3/c1-3-13(4-2)23(34)28-22-19(21(27)33)29-30-31(22)11-12-9-16(25)18(17(26)10-12)20(32)14-5-7-15(24)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,27,33)(H,28,34)
InChIKeyARRWVPZCOPLTTD-UHFFFAOYSA-N
XLogP4.99
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.82
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide (CID 162356206) is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide is CCC(CC)C(=O)Nc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide?
The InChIKey is ARRWVPZCOPLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O3/c1-3-13(4-2)23(34)28-22-19(21(27)33)29-30-31(22)11-12-9-16(25)18(17(26)10-12)20(32)14-5-7-15(24)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,27,33)(H,28,34).
What are the key properties of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide?
1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide has a molecular weight of 522.82 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide is sourced from PubChem (CID 162356206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).