3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C22H21N5O2S — CID 60529425

IUPAC3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(-c2nnc(SCc3cccc(C(=O)NCc4ccco4)c3)n2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-7-9-17(10-8-15)20-25-26-22(27(20)23)30-14-16-4-2-5-18(12-16)21(28)24-13-19-6-3-11-29-19/h2-12H,13-14,23H2,1H3,(H,24,28)
InChIKeyIHASQVWAIUPWEV-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.78
Rot. Bonds7

About 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 60529425) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID60529425
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(-c2nnc(SCc3cccc(C(=O)NCc4ccco4)c3)n2N)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-7-9-17(10-8-15)20-25-26-22(27(20)23)30-14-16-4-2-5-18(12-16)21(28)24-13-19-6-3-11-29-19/h2-12H,13-14,23H2,1H3,(H,24,28)
InChIKeyIHASQVWAIUPWEV-UHFFFAOYSA-N
XLogP3.78
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277590
3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 91634505
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278313
3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55884221
3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278312
N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 60529299
N-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 47061692
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7863363
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874639
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2418297
3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83288670
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 60529425) is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is Cc1ccc(-c2nnc(SCc3cccc(C(=O)NCc4ccco4)c3)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is IHASQVWAIUPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-7-9-17(10-8-15)20-25-26-22(27(20)23)30-14-16-4-2-5-18(12-16)21(28)24-13-19-6-3-11-29-19/h2-12H,13-14,23H2,1H3,(H,24,28).
What are the key properties of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 60529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).