N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H19N5O2S — CID 40568218

IUPACN-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-25(14-18-8-5-13-28-18)19(27)15-29-21-24-23-20(16-9-11-22-12-10-16)26(21)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyZERHXUJRPQQEGG-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.67
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40568218) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40568218
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-25(14-18-8-5-13-28-18)19(27)15-29-21-24-23-20(16-9-11-22-12-10-16)26(21)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
InChIKeyZERHXUJRPQQEGG-UHFFFAOYSA-N
XLogP3.67
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895274
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 24566048
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29461174
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623095
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24577551
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37162982
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 84601182
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 16516453
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40681881
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 55867710
N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 37060492

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40568218) is N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZERHXUJRPQQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-25(14-18-8-5-13-28-18)19(27)15-29-21-24-23-20(16-9-11-22-12-10-16)26(21)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40568218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).