2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H19N5OS — CID 865845

IUPAC2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H19N5OS/c1-3-19-13(17-18-14(19)21-9-12(15)20)8-16-11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,15,20)
InChIKeyFZVUOCYYPNAJFP-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.80
Rot. Bonds7

About 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 865845) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID865845
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C14H19N5OS/c1-3-19-13(17-18-14(19)21-9-12(15)20)8-16-11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,15,20)
InChIKeyFZVUOCYYPNAJFP-UHFFFAOYSA-N
XLogP1.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 865845) is 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FZVUOCYYPNAJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-19-13(17-18-14(19)21-9-12(15)20)8-16-11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,15,20).
What are the key properties of 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 305.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 865845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).