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

C22H21N5O3S — CID 662804

IUPACN-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C22H21N5O3S/c1-2-29-19-11-4-3-9-17(19)24-20(28)15-31-22-26-25-21(18-10-5-6-12-23-18)27(22)14-16-8-7-13-30-16/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyRPYILSGYYJOWHA-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.11
Rot. Bonds9

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

N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 662804) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID662804
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C22H21N5O3S/c1-2-29-19-11-4-3-9-17(19)24-20(28)15-31-22-26-25-21(18-10-5-6-12-23-18)27(22)14-16-8-7-13-30-16/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyRPYILSGYYJOWHA-UHFFFAOYSA-N
XLogP4.11
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 662804) is N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RPYILSGYYJOWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-29-19-11-4-3-9-17(19)24-20(28)15-31-22-26-25-21(18-10-5-6-12-23-18)27(22)14-16-8-7-13-30-16/h3-13H,2,14-15H2,1H3,(H,24,28).
What are the key properties of N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).