2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

C24H24N4O2S — CID 112812364

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C24H24N4O2S/c1-17(2)21(23(29)25-16-20-14-9-15-30-20)31-24-27-26-22(18-10-5-3-6-11-18)28(24)19-12-7-4-8-13-19/h3-15,17,21H,16H2,1-2H3,(H,25,29)
InChIKeyNPCBSIFNQBQNQO-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.96
Rot. Bonds8

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (PubChem CID 112812364) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
PubChem CID112812364
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C24H24N4O2S/c1-17(2)21(23(29)25-16-20-14-9-15-30-20)31-24-27-26-22(18-10-5-3-6-11-18)28(24)19-12-7-4-8-13-19/h3-15,17,21H,16H2,1-2H3,(H,25,29)
InChIKeyNPCBSIFNQBQNQO-UHFFFAOYSA-N
XLogP4.96
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 112812389
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660206
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
N-(furan-2-ylmethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1042089
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7863363
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623095
N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 18080429
(2R)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2103611
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787157
2-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 52509273
N-(furan-2-ylmethyl)-2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 34240307

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (CID 112812364) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is CC(C)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccco1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The InChIKey is NPCBSIFNQBQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17(2)21(23(29)25-16-20-14-9-15-30-20)31-24-27-26-22(18-10-5-3-6-11-18)28(24)19-12-7-4-8-13-19/h3-15,17,21H,16H2,1-2H3,(H,25,29).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide has a molecular weight of 432.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 112812364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).