N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H21N5O3S — CID 1051743

IUPACN-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5O3S/c1-4-24-18(13-5-7-20-8-6-13)22-23-19(24)28-12-17(25)21-14-9-15(26-2)11-16(10-14)27-3/h5-11H,4,12H2,1-3H3,(H,21,25)
InChIKeyDBTFVMGLWGAPCG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.11
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1051743) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1051743
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5O3S/c1-4-24-18(13-5-7-20-8-6-13)22-23-19(24)28-12-17(25)21-14-9-15(26-2)11-16(10-14)27-3/h5-11H,4,12H2,1-3H3,(H,21,25)
InChIKeyDBTFVMGLWGAPCG-UHFFFAOYSA-N
XLogP3.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1051743) is N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DBTFVMGLWGAPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-24-18(13-5-7-20-8-6-13)22-23-19(24)28-12-17(25)21-14-9-15(26-2)11-16(10-14)27-3/h5-11H,4,12H2,1-3H3,(H,21,25).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).