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

C14H18N4OS — CID 2363010

IUPACN-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nncn1C
InChIInChI=1S/C14H18N4OS/c1-3-18(9-12-7-5-4-6-8-12)13(19)10-20-14-16-15-11-17(14)2/h4-8,11H,3,9-10H2,1-2H3
InChIKeyPGAXSAPQGJCBDK-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.96
Rot. Bonds6

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

N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2363010) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2363010
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nncn1C
InChIInChI=1S/C14H18N4OS/c1-3-18(9-12-7-5-4-6-8-12)13(19)10-20-14-16-15-11-17(14)2/h4-8,11H,3,9-10H2,1-2H3
InChIKeyPGAXSAPQGJCBDK-UHFFFAOYSA-N
XLogP1.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2363010) is N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(Cc1ccccc1)C(=O)CSc1nncn1C.
What is the InChIKey of N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PGAXSAPQGJCBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-18(9-12-7-5-4-6-8-12)13(19)10-20-14-16-15-11-17(14)2/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2363010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).