5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

C17H11Cl4N5O2 — CID 15065220

IUPAC5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)c(Cl)c3)c(Cl)c2)c1N
InChIInChI=1S/C17H11Cl4N5O2/c18-9-2-1-8(5-10(9)19)15(27)13-11(20)3-7(4-12(13)21)6-26-16(22)14(17(23)28)24-25-26/h1-5H,6,22H2,(H2,23,28)
InChIKeyROMXTCKMEGDNOO-UHFFFAOYSA-N
MW459.12 g/mol
LogP3.85
Rot. Bonds5

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

5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 15065220) has the molecular formula C17H11Cl4N5O2 and a molecular weight of 459.12 g/mol. Its IUPAC name is 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID15065220
Molecular FormulaC17H11Cl4N5O2
Molecular Weight459.12 g/mol
Exact Mass456.97
IUPAC Name5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)c(Cl)c3)c(Cl)c2)c1N
InChIInChI=1S/C17H11Cl4N5O2/c18-9-2-1-8(5-10(9)19)15(27)13-11(20)3-7(4-12(13)21)6-26-16(22)14(17(23)28)24-25-26/h1-5H,6,22H2,(H2,23,28)
InChIKeyROMXTCKMEGDNOO-UHFFFAOYSA-N
XLogP3.85
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.12
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 15065220) is 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)c(Cl)c3)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is ROMXTCKMEGDNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4N5O2/c18-9-2-1-8(5-10(9)19)15(27)13-11(20)3-7(4-12(13)21)6-26-16(22)14(17(23)28)24-25-26/h1-5H,6,22H2,(H2,23,28).
What are the key properties of 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 459.12 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 15065220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).