N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5O3S — CID 653740

IUPACN-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-29-18-7-5-17(6-8-18)24-20(28)15-31-22-26-25-21(16-9-11-23-12-10-16)27(22)14-19-4-3-13-30-19/h5-12,19H,2-4,13-15H2,1H3,(H,24,28)
InChIKeyPDBZZROGSOMSJK-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.65
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653740) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653740
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-29-18-7-5-17(6-8-18)24-20(28)15-31-22-26-25-21(16-9-11-23-12-10-16)27(22)14-19-4-3-13-30-19/h5-12,19H,2-4,13-15H2,1H3,(H,24,28)
InChIKeyPDBZZROGSOMSJK-UHFFFAOYSA-N
XLogP3.65
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653740) is N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PDBZZROGSOMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-29-18-7-5-17(6-8-18)24-20(28)15-31-22-26-25-21(16-9-11-23-12-10-16)27(22)14-19-4-3-13-30-19/h5-12,19H,2-4,13-15H2,1H3,(H,24,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).