4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide

C17H16Cl2N6O — CID 85470468

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N6O/c1-25(2)15(26)10-5-3-9(4-6-10)14-12(18)7-11(8-13(14)19)21-17-22-16(20)23-24-17/h3-8H,1-2H3,(H4,20,21,22,23,24)
InChIKeyDYNZUNRRWWEKQL-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.81
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide (PubChem CID 85470468) has the molecular formula C17H16Cl2N6O and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
PubChem CID85470468
Molecular FormulaC17H16Cl2N6O
Molecular Weight391.26 g/mol
Exact Mass390.08
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N6O/c1-25(2)15(26)10-5-3-9(4-6-10)14-12(18)7-11(8-13(14)19)21-17-22-16(20)23-24-17/h3-8H,1-2H3,(H4,20,21,22,23,24)
InChIKeyDYNZUNRRWWEKQL-UHFFFAOYSA-N
XLogP3.81
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide (CID 85470468) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide?
The InChIKey is DYNZUNRRWWEKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O/c1-25(2)15(26)10-5-3-9(4-6-10)14-12(18)7-11(8-13(14)19)21-17-22-16(20)23-24-17/h3-8H,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide has a molecular weight of 391.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 85470468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).