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

C18H14Cl3N5O2 — CID 166626149

IUPAC1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
SMILESCNc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H14Cl3N5O2/c1-23-18-15(17(22)28)24-25-26(18)8-9-6-12(20)14(13(21)7-9)16(27)10-2-4-11(19)5-3-10/h2-7,23H,8H2,1H3,(H2,22,28)
InChIKeyFEKQZGJKRANWNS-UHFFFAOYSA-N
MW438.70 g/mol
LogP3.66
Rot. Bonds6

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

1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide (PubChem CID 166626149) has the molecular formula C18H14Cl3N5O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
PubChem CID166626149
Molecular FormulaC18H14Cl3N5O2
Molecular Weight438.70 g/mol
Exact Mass437.02
IUPAC Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
SMILESCNc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H14Cl3N5O2/c1-23-18-15(17(22)28)24-25-26(18)8-9-6-12(20)14(13(21)7-9)16(27)10-2-4-11(19)5-3-10/h2-7,23H,8H2,1H3,(H2,22,28)
InChIKeyFEKQZGJKRANWNS-UHFFFAOYSA-N
XLogP3.66
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.70
LogP ≤ 53.66
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-(methylamino)triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide (CID 166626149) is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide is CNc1c(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-(methylamino)triazole-4-carboxamide?
The InChIKey is FEKQZGJKRANWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N5O2/c1-23-18-15(17(22)28)24-25-26(18)8-9-6-12(20)14(13(21)7-9)16(27)10-2-4-11(19)5-3-10/h2-7,23H,8H2,1H3,(H2,22,28).
What are the key properties of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide?
1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide has a molecular weight of 438.70 g/mol, XLogP of 3.66, 6 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-(methylamino)triazole-4-carboxamide is sourced from PubChem (CID 166626149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).