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

C21H18N4OS — CID 3570564

IUPAC[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4OS/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyDSGRRIFVJJHFEP-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.62
Rot. Bonds5

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

[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 3570564) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID3570564
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4OS/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyDSGRRIFVJJHFEP-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
(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
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 2972077
2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
CID 3313878
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone (CID 3570564) is [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone is Cc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is DSGRRIFVJJHFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 374.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 3570564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).