2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

C17H17ClN4O2 — CID 82568896

IUPAC2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1ccccc1Cc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1
InChIInChI=1S/C17H17ClN4O2/c1-23-14-6-4-3-5-10(14)7-16-20-17(22-21-16)11-8-12(18)13(19)9-15(11)24-2/h3-6,8-9H,7,19H2,1-2H3,(H,20,21,22)
InChIKeyRRIAWGBVXAEEPR-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.32
Rot. Bonds5

About 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568896) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568896
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1ccccc1Cc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1
InChIInChI=1S/C17H17ClN4O2/c1-23-14-6-4-3-5-10(14)7-16-20-17(22-21-16)11-8-12(18)13(19)9-15(11)24-2/h3-6,8-9H,7,19H2,1-2H3,(H,20,21,22)
InChIKeyRRIAWGBVXAEEPR-UHFFFAOYSA-N
XLogP3.32
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
2-chloro-5-methoxy-4-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568920
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568910
2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569696
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
5-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 167768163
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
4-chloro-2-[(2-methoxyphenyl)methyl]aniline
CID 68567469
5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 3310784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568896) is 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is COc1ccccc1Cc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is RRIAWGBVXAEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-23-14-6-4-3-5-10(14)7-16-20-17(22-21-16)11-8-12(18)13(19)9-15(11)24-2/h3-6,8-9H,7,19H2,1-2H3,(H,20,21,22).
What are the key properties of 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 344.80 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).