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

C20H23N5O2S — CID 70688471

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)28-14-19(26)22-16-9-11-17(27-2)12-10-16/h4-12,21H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyBMMMHFMFWUJTDR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.65
Rot. Bonds9

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

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 70688471) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID70688471
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)28-14-19(26)22-16-9-11-17(27-2)12-10-16/h4-12,21H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyBMMMHFMFWUJTDR-UHFFFAOYSA-N
XLogP3.65
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 70688471) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BMMMHFMFWUJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)28-14-19(26)22-16-9-11-17(27-2)12-10-16/h4-12,21H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 70688471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).