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

C22H20N4O2S — CID 3882534

IUPAC(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1
InChIInChI=1S/C22H20N4O2S/c1-15-9-11-16(12-10-15)20-24-22(23-14-17-6-5-13-29-17)26(25-20)21(27)18-7-3-4-8-19(18)28-2/h3-13H,14H2,1-2H3,(H,23,24,25)
InChIKeyOIUFMAGPTICLQS-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.62
Rot. Bonds6

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

(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 3882534) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID3882534
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1
InChIInChI=1S/C22H20N4O2S/c1-15-9-11-16(12-10-15)20-24-22(23-14-17-6-5-13-29-17)26(25-20)21(27)18-7-3-4-8-19(18)28-2/h3-13H,14H2,1-2H3,(H,23,24,25)
InChIKeyOIUFMAGPTICLQS-UHFFFAOYSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5040545
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 3882534) is (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is COc1ccccc1C(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1.
What is the InChIKey of (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is OIUFMAGPTICLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-9-11-16(12-10-15)20-24-22(23-14-17-6-5-13-29-17)26(25-20)21(27)18-7-3-4-8-19(18)28-2/h3-13H,14H2,1-2H3,(H,23,24,25).
What are the key properties of (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 404.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3882534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).