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

C16H14Cl2N6O — CID 118624936

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N6O/c1-20-14(25)9-4-2-8(3-5-9)13-11(17)6-10(7-12(13)18)21-16-22-15(19)23-24-16/h2-7H,1H3,(H,20,25)(H4,19,21,22,23,24)
InChIKeyMFRKDVGCYSBPJL-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.46
Rot. Bonds4

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide (PubChem CID 118624936) has the molecular formula C16H14Cl2N6O and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide
PubChem CID118624936
Molecular FormulaC16H14Cl2N6O
Molecular Weight377.24 g/mol
Exact Mass376.06
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N6O/c1-20-14(25)9-4-2-8(3-5-9)13-11(17)6-10(7-12(13)18)21-16-22-15(19)23-24-16/h2-7H,1H3,(H,20,25)(H4,19,21,22,23,24)
InChIKeyMFRKDVGCYSBPJL-UHFFFAOYSA-N
XLogP3.46
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.46
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-methylbenzamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide (CID 118624936) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is MFRKDVGCYSBPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O/c1-20-14(25)9-4-2-8(3-5-9)13-11(17)6-10(7-12(13)18)21-16-22-15(19)23-24-16/h2-7H,1H3,(H,20,25)(H4,19,21,22,23,24).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N-methylbenzamide has a molecular weight of 377.24 g/mol, XLogP of 3.46, 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-methylbenzamide is sourced from PubChem (CID 118624936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).