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

C17H16Cl2N6O2 — CID 85470226

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N6O2/c1-27-8-14(26)21-10-4-2-9(3-5-10)15-12(18)6-11(7-13(15)19)22-17-23-16(20)24-25-17/h2-7H,8H2,1H3,(H,21,26)(H4,20,22,23,24,25)
InChIKeyUTBPYDUEYSMVJG-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.69
Rot. Bonds6

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

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide (PubChem CID 85470226) has the molecular formula C17H16Cl2N6O2 and a molecular weight of 407.26 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide
PubChem CID85470226
Molecular FormulaC17H16Cl2N6O2
Molecular Weight407.26 g/mol
Exact Mass406.07
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N6O2/c1-27-8-14(26)21-10-4-2-9(3-5-10)15-12(18)6-11(7-13(15)19)22-17-23-16(20)24-25-17/h2-7H,8H2,1H3,(H,21,26)(H4,20,22,23,24,25)
InChIKeyUTBPYDUEYSMVJG-UHFFFAOYSA-N
XLogP3.69
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide (CID 85470226) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide?
The InChIKey is UTBPYDUEYSMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O2/c1-27-8-14(26)21-10-4-2-9(3-5-10)15-12(18)6-11(7-13(15)19)22-17-23-16(20)24-25-17/h2-7H,8H2,1H3,(H,21,26)(H4,20,22,23,24,25).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide has a molecular weight of 407.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 85470226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).