(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

C21H16Cl2N4O2S — CID 5040545

IUPAC(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-15-7-4-13(5-8-15)19-25-21(24-12-16-3-2-10-30-16)27(26-19)20(28)17-9-6-14(22)11-18(17)23/h2-11H,12H2,1H3,(H,24,25,26)
InChIKeyXOUGKQWPGWWXQB-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.62
Rot. Bonds6

About (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 5040545) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID5040545
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC Name(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C21H16Cl2N4O2S/c1-29-15-7-4-13(5-8-15)19-25-21(24-12-16-3-2-10-30-16)27(26-19)20(28)17-9-6-14(22)11-18(17)23/h2-11H,12H2,1H3,(H,24,25,26)
InChIKeyXOUGKQWPGWWXQB-UHFFFAOYSA-N
XLogP5.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 4313754
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 5040545) is (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is COc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is XOUGKQWPGWWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-29-15-7-4-13(5-8-15)19-25-21(24-12-16-3-2-10-30-16)27(26-19)20(28)17-9-6-14(22)11-18(17)23/h2-11H,12H2,1H3,(H,24,25,26).
What are the key properties of (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 459.36 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 5040545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).