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

C19H20Cl2N6O — CID 85469713

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O/c1-19(2,3)25-16(28)11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-18-24-17(22)26-27-18/h4-9H,1-3H3,(H,25,28)(H4,22,23,24,26,27)
InChIKeyJVQKXIXHJWYPDP-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.63
Rot. Bonds4

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide (PubChem CID 85469713) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide
PubChem CID85469713
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O/c1-19(2,3)25-16(28)11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-18-24-17(22)26-27-18/h4-9H,1-3H3,(H,25,28)(H4,22,23,24,26,27)
InChIKeyJVQKXIXHJWYPDP-UHFFFAOYSA-N
XLogP4.63
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.63
H-Bond Donors ≤ 54
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-tert-butylbenzamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide (CID 85469713) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide is CC(C)(C)NC(=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-tert-butylbenzamide?
The InChIKey is JVQKXIXHJWYPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c1-19(2,3)25-16(28)11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-18-24-17(22)26-27-18/h4-9H,1-3H3,(H,25,28)(H4,22,23,24,26,27).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-tert-butylbenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.63, 4 rotatable bonds, 4 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-tert-butylbenzamide is sourced from PubChem (CID 85469713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).