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

C23H21N5O2S — CID 37137588

IUPACN-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O2S/c1-30-20-9-5-6-17(14-20)15-25-21(29)16-31-23-27-26-22(18-10-12-24-13-11-18)28(23)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,29)
InChIKeyKMTRDKOITSONDS-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.75
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 37137588) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID37137588
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N5O2S/c1-30-20-9-5-6-17(14-20)15-25-21(29)16-31-23-27-26-22(18-10-12-24-13-11-18)28(23)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,29)
InChIKeyKMTRDKOITSONDS-UHFFFAOYSA-N
XLogP3.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 112784155
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
2-[[4-(3-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43812885
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
N-[(4-methylphenyl)methyl]-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126216988
N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741696
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 33018585
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 37137588) is N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1cccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KMTRDKOITSONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-30-20-9-5-6-17(14-20)15-25-21(29)16-31-23-27-26-22(18-10-12-24-13-11-18)28(23)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 431.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 37137588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).