2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C21H24N4OS2 — CID 21013393

IUPAC2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H24N4OS2/c1-4-25-19(13-27-18-10-8-15(2)9-11-18)23-24-21(25)28-14-20(26)22-17-7-5-6-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyOJNPLYMGLQPNCI-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.94
Rot. Bonds8

About 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 21013393) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID21013393
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H24N4OS2/c1-4-25-19(13-27-18-10-8-15(2)9-11-18)23-24-21(25)28-14-20(26)22-17-7-5-6-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyOJNPLYMGLQPNCI-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21013395
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
N-(3-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(3-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51370255
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079677
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 21013492
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013531
N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013571
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 63313228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 21013393) is 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is OJNPLYMGLQPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-4-25-19(13-27-18-10-8-15(2)9-11-18)23-24-21(25)28-14-20(26)22-17-7-5-6-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 21013393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).