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

C23H20Cl3N5O4 — CID 162356193

IUPAC1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide
SMILESCCC(=O)N(C(=O)CC)c1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H20Cl3N5O4/c1-3-17(32)31(18(33)4-2)23-20(22(27)35)28-29-30(23)11-12-9-15(25)19(16(26)10-12)21(34)13-5-7-14(24)8-6-13/h5-10H,3-4,11H2,1-2H3,(H2,27,35)
InChIKeyDAANSJLVZXGOAZ-UHFFFAOYSA-N
MW536.80 g/mol
LogP4.30
Rot. Bonds8

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

1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide (PubChem CID 162356193) has the molecular formula C23H20Cl3N5O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide
PubChem CID162356193
Molecular FormulaC23H20Cl3N5O4
Molecular Weight536.80 g/mol
Exact Mass535.06
IUPAC Name1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide
SMILESCCC(=O)N(C(=O)CC)c1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H20Cl3N5O4/c1-3-17(32)31(18(33)4-2)23-20(22(27)35)28-29-30(23)11-12-9-15(25)19(16(26)10-12)21(34)13-5-7-14(24)8-6-13/h5-10H,3-4,11H2,1-2H3,(H2,27,35)
InChIKeyDAANSJLVZXGOAZ-UHFFFAOYSA-N
XLogP4.30
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-(methylamino)triazole-4-carboxamide
CID 166626149
[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
CID 58183906
5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 15065230
5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide
CID 15065228
methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
CID 15065236
5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
CID 118862569
(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone
CID 162354807
5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 162354798
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
5-amino-1-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 14662861
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide (CID 162356193) is 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide is CCC(=O)N(C(=O)CC)c1c(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-[di(propanoyl)amino]triazole-4-carboxamide?
The InChIKey is DAANSJLVZXGOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N5O4/c1-3-17(32)31(18(33)4-2)23-20(22(27)35)28-29-30(23)11-12-9-15(25)19(16(26)10-12)21(34)13-5-7-14(24)8-6-13/h5-10H,3-4,11H2,1-2H3,(H2,27,35).
What are the key properties of 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide?
1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide has a molecular weight of 536.80 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-5-[di(propanoyl)amino]triazole-4-carboxamide is sourced from PubChem (CID 162356193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).