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

C18H18N4O2S — CID 4151458

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)17(23)19-11-16-20-21-18(25)22(16)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeyUYVDNWXZSVTHPJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.93
Rot. Bonds6

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

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide (PubChem CID 4151458) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide
PubChem CID4151458
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)17(23)19-11-16-20-21-18(25)22(16)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25)
InChIKeyUYVDNWXZSVTHPJ-UHFFFAOYSA-N
XLogP2.93
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxybenzamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide (CID 4151458) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide?
The InChIKey is UYVDNWXZSVTHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)17(23)19-11-16-20-21-18(25)22(16)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,21,25).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide has a molecular weight of 354.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 4151458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).