N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H20N4O2S — CID 55334081

IUPACN-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H20N4O2S/c27-21(19-10-8-18(9-11-19)15-29-22-23-16-24-25-22)26(14-20-7-4-12-28-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,23,24,25)
InChIKeyYISPZSIAKFGHLS-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.53
Rot. Bonds8

About N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55334081) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55334081
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H20N4O2S/c27-21(19-10-8-18(9-11-19)15-29-22-23-16-24-25-22)26(14-20-7-4-12-28-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,23,24,25)
InChIKeyYISPZSIAKFGHLS-UHFFFAOYSA-N
XLogP4.53
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112812140
5-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 68957437
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197
N-benzyl-N-(furan-2-ylmethyl)-4-pentylbenzamide
CID 4518534
N-benzyl-N-(furan-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 37429056
N-benzyl-N-(furan-2-ylmethyl)-6-methoxypyridine-3-carboxamide
CID 34907486
N-benzyl-4-cyano-N-(furan-2-ylmethyl)benzamide
CID 37429743
N-benzyl-N-(furan-2-ylmethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 60542645
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-benzyl-3-chloro-N-(furan-2-ylmethyl)benzamide
CID 772869
N-benzyl-N-(furan-2-ylmethyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 34907467
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51241673

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55334081) is N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is YISPZSIAKFGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-21(19-10-8-18(9-11-19)15-29-22-23-16-24-25-22)26(14-20-7-4-12-28-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,23,24,25).
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55334081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).