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

C19H20Cl2N6O — CID 85469769

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O/c1-2-3-4-16(28)23-12-7-5-11(6-8-12)17-14(20)9-13(10-15(17)21)24-19-25-18(22)26-27-19/h5-10H,2-4H2,1H3,(H,23,28)(H4,22,24,25,26,27)
InChIKeyFFISWIHUXMDGOM-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.23
Rot. Bonds7

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

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide (PubChem CID 85469769) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
PubChem CID85469769
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O/c1-2-3-4-16(28)23-12-7-5-11(6-8-12)17-14(20)9-13(10-15(17)21)24-19-25-18(22)26-27-19/h5-10H,2-4H2,1H3,(H,23,28)(H4,22,24,25,26,27)
InChIKeyFFISWIHUXMDGOM-UHFFFAOYSA-N
XLogP5.23
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]pentanamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide (CID 85469769) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide is CCCCC(=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]pentanamide?
The InChIKey is FFISWIHUXMDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c1-2-3-4-16(28)23-12-7-5-11(6-8-12)17-14(20)9-13(10-15(17)21)24-19-25-18(22)26-27-19/h5-10H,2-4H2,1H3,(H,23,28)(H4,22,24,25,26,27).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide has a molecular weight of 419.32 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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]pentanamide is sourced from PubChem (CID 85469769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).