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

C15H12Cl2N6O — CID 90391319

IUPAC3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide
SMILESNC(=O)c1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N6O/c16-10-5-9(20-15-21-14(19)22-23-15)6-11(17)12(10)7-2-1-3-8(4-7)13(18)24/h1-6H,(H2,18,24)(H4,19,20,21,22,23)
InChIKeyUJERQGJRHBVCQW-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.20
Rot. Bonds4

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

3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide (PubChem CID 90391319) has the molecular formula C15H12Cl2N6O and a molecular weight of 363.21 g/mol. Its IUPAC name is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide.

Molecular Properties

Compound Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide
PubChem CID90391319
Molecular FormulaC15H12Cl2N6O
Molecular Weight363.21 g/mol
Exact Mass362.04
IUPAC Name3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide
SMILESNC(=O)c1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N6O/c16-10-5-9(20-15-21-14(19)22-23-15)6-11(17)12(10)7-2-1-3-8(4-7)13(18)24/h1-6H,(H2,18,24)(H4,19,20,21,22,23)
InChIKeyUJERQGJRHBVCQW-UHFFFAOYSA-N
XLogP3.20
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide?
The IUPAC name of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide (CID 90391319) is 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide.
What is the SMILES notation for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide?
The canonical SMILES for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide is NC(=O)c1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c1.
What is the InChIKey of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide?
The InChIKey is UJERQGJRHBVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O/c16-10-5-9(20-15-21-14(19)22-23-15)6-11(17)12(10)7-2-1-3-8(4-7)13(18)24/h1-6H,(H2,18,24)(H4,19,20,21,22,23).
What are the key properties of 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide?
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide has a molecular weight of 363.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzamide is sourced from PubChem (CID 90391319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).