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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Related Compounds

N-[1-(4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3787750
alpha-[[[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)amino]carbonyl]-amino]-N-(phenylmethyl)-(S)-benzenepropanamide
CID 10501888
3-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852656
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 5176424
N-((4-benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4638621
4-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852654
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 3157772
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 852655
3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2954751
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide
CID 2958380
N-[1-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-ethyl]-4-methyl-benzamide
CID 3157680
2-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3157742

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).