2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

C18H20ClN5O — CID 82568920

IUPAC2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H20ClN5O/c1-24(2)12-6-4-11(5-7-12)8-17-21-18(23-22-17)13-9-14(19)15(20)10-16(13)25-3/h4-7,9-10H,8,20H2,1-3H3,(H,21,22,23)
InChIKeyNTIYYKMUKJEHSS-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.37
Rot. Bonds5

About 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82568920) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82568920
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H20ClN5O/c1-24(2)12-6-4-11(5-7-12)8-17-21-18(23-22-17)13-9-14(19)15(20)10-16(13)25-3/h4-7,9-10H,8,20H2,1-3H3,(H,21,22,23)
InChIKeyNTIYYKMUKJEHSS-UHFFFAOYSA-N
XLogP3.37
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568896
2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568924
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568910
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
2-chloro-5-methoxy-4-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569696
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
CID 82568274
5-propyl-3-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
CID 61336925
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82568920) is 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is NTIYYKMUKJEHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-24(2)12-6-4-11(5-7-12)8-17-21-18(23-22-17)13-9-14(19)15(20)10-16(13)25-3/h4-7,9-10H,8,20H2,1-3H3,(H,21,22,23).
What are the key properties of 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 357.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82568920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).