N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide

C21H25N7O — CID 112968581

IUPACN-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H25N7O/c1-4-28(5-2)19-12-10-17(11-13-19)24-20-14-22-27-21(26-20)25-18-8-6-16(7-9-18)23-15(3)29/h6-14H,4-5H2,1-3H3,(H,23,29)(H2,24,25,26,27)
InChIKeyIPUKJYPQHDZWQN-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.16
Rot. Bonds8

About N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide

N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide (PubChem CID 112968581) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
PubChem CID112968581
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H25N7O/c1-4-28(5-2)19-12-10-17(11-13-19)24-20-14-22-27-21(26-20)25-18-8-6-16(7-9-18)23-15(3)29/h6-14H,4-5H2,1-3H3,(H,23,29)(H2,24,25,26,27)
InChIKeyIPUKJYPQHDZWQN-UHFFFAOYSA-N
XLogP4.16
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-[4-(diethylamino)anilino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968550
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545
N-[4-[[5-(4-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112962206
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958966
N-[4-[[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968571
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
3-N-(3-chloro-4-fluorophenyl)-5-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687
N-[4-[[5-(butylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112940016
N-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112940211

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide (CID 112968581) is N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide is CCN(CC)c1ccc(Nc2cnnc(Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The InChIKey is IPUKJYPQHDZWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-4-28(5-2)19-12-10-17(11-13-19)24-20-14-22-27-21(26-20)25-18-8-6-16(7-9-18)23-15(3)29/h6-14H,4-5H2,1-3H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112968581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).