N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H18N4OS — CID 2109903

IUPACN-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-10(2)13-16-14(18-17-13)20-9-12(19)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyNQLAVYHYTYGVOP-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.34
Rot. Bonds6

About N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2109903) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2109903
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-10(2)13-16-14(18-17-13)20-9-12(19)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyNQLAVYHYTYGVOP-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2109903) is N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NQLAVYHYTYGVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(2)13-16-14(18-17-13)20-9-12(19)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2109903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).