4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine

C21H21N5S2 — CID 2117094

IUPAC4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1
InChIInChI=1S/C21H21N5S2/c1-14-8-10-16(11-9-14)22-20-23-17(12-27-20)13-28-21-25-24-19(26(21)3)18-7-5-4-6-15(18)2/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyVDWIGFDXDXDOMU-UHFFFAOYSA-N
MW407.57 g/mol
LogP5.59
Rot. Bonds6

About 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine

4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2117094) has the molecular formula C21H21N5S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2117094
Molecular FormulaC21H21N5S2
Molecular Weight407.57 g/mol
Exact Mass407.12
IUPAC Name4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1
InChIInChI=1S/C21H21N5S2/c1-14-8-10-16(11-9-14)22-20-23-17(12-27-20)13-28-21-25-24-19(26(21)3)18-7-5-4-6-15(18)2/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyVDWIGFDXDXDOMU-UHFFFAOYSA-N
XLogP5.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 2408495
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2573156
4-({[5-(1-naphthyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1328543
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 653847
1-(2,3-Dihydro-indol-1-yl)-2-{4-methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655791
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
N-(4-methylphenyl)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2125861
N-(4-methylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2126026

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 2117094) is 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1.
What is the InChIKey of 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is VDWIGFDXDXDOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S2/c1-14-8-10-16(11-9-14)22-20-23-17(12-27-20)13-28-21-25-24-19(26(21)3)18-7-5-4-6-15(18)2/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 407.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).