[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone

C18H14Cl3N5O — CID 58183906

IUPAC[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
SMILESC=C(N)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C18H14Cl3N5O/c1-9(22)16-18(23)26(25-24-16)8-10-6-13(20)15(14(21)7-10)17(27)11-2-4-12(19)5-3-11/h2-7H,1,8,22-23H2
InChIKeyJSCDULCBDYCVDV-UHFFFAOYSA-N
MW422.70 g/mol
LogP4.03
Rot. Bonds5

About [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone

[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone (PubChem CID 58183906) has the molecular formula C18H14Cl3N5O and a molecular weight of 422.70 g/mol. Its IUPAC name is [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
PubChem CID58183906
Molecular FormulaC18H14Cl3N5O
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC Name[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
SMILESC=C(N)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIInChI=1S/C18H14Cl3N5O/c1-9(22)16-18(23)26(25-24-16)8-10-6-13(20)15(14(21)7-10)17(27)11-2-4-12(19)5-3-11/h2-7H,1,8,22-23H2
InChIKeyJSCDULCBDYCVDV-UHFFFAOYSA-N
XLogP4.03
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone with MolForge

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Related Compounds

Carboxyamidotriazole
CID 108144
1-[[3,5-Dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(2-ethylbutanoylamino)triazole-4-carboxamide
CID 162356206
5-(3-Bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 162356207
1-[[3,5-Dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
CID 166626149
5-Amino-1-(4-[4-chlorobenzoyl]-3-chlorobenzyl)-1,2,3-triazole-4-carboxamide
CID 10068949
5-Amino-1-(4-[4-chlorobenzoyl]benzyl)-1,2,3-triazole-4-carboxamide
CID 10405941
5-Amino-1-[[3-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 13649664
5-Amino-1-(3-[4-chlorobenzoyl]-4-chlorobenzyl)-1,2,3-triazole-4-carboxamide
CID 13649665
5-Amino-1-(4-[2,6-dichlorobenzoyl]benzyl)-1,2,3-triazole-4-carboxamide
CID 13649666
5-Amino-1-[(4-benzoyl-3,5-dichlorophenyl)methyl]triazole-4-carboxamide
CID 13649667
5-Amino-1-[[3,5-dichloro-4-(4-cyanobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 15065219
5-Amino-1-[[3,5-dichloro-4-(3,4-dichlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 15065220

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone (CID 58183906) is [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone is C=C(N)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N.
What is the InChIKey of [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone?
The InChIKey is JSCDULCBDYCVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N5O/c1-9(22)16-18(23)26(25-24-16)8-10-6-13(20)15(14(21)7-10)17(27)11-2-4-12(19)5-3-11/h2-7H,1,8,22-23H2.
What are the key properties of [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone?
[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone has a molecular weight of 422.70 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 58183906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).