N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide

C18H18N4OS — CID 4215513

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H18N4OS/c23-17(11-14-7-3-1-4-8-14)19-12-16-20-21-18(24)22(16)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,23)(H,21,24)
InChIKeyKAUCUQWZTLKLNU-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.85
Rot. Bonds6

About N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide (PubChem CID 4215513) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
PubChem CID4215513
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H18N4OS/c23-17(11-14-7-3-1-4-8-14)19-12-16-20-21-18(24)22(16)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,23)(H,21,24)
InChIKeyKAUCUQWZTLKLNU-UHFFFAOYSA-N
XLogP2.85
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide (CID 4215513) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide?
The InChIKey is KAUCUQWZTLKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-17(11-14-7-3-1-4-8-14)19-12-16-20-21-18(24)22(16)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,23)(H,21,24).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide has a molecular weight of 338.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide is sourced from PubChem (CID 4215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).