2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H18ClN5O2S — CID 90366613

IUPAC2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc(CO)ncc1Cl
InChIInChI=1S/C18H18ClN5O2S/c1-2-24-17(14-8-13(10-25)20-9-15(14)19)22-23-18(24)27-11-16(26)21-12-6-4-3-5-7-12/h3-9,25H,2,10-11H2,1H3,(H,21,26)
InChIKeyHMPAGNVVLZPAHO-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.24
Rot. Bonds7

About 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 90366613) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID90366613
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc(CO)ncc1Cl
InChIInChI=1S/C18H18ClN5O2S/c1-2-24-17(14-8-13(10-25)20-9-15(14)19)22-23-18(24)27-11-16(26)21-12-6-4-3-5-7-12/h3-9,25H,2,10-11H2,1H3,(H,21,26)
InChIKeyHMPAGNVVLZPAHO-UHFFFAOYSA-N
XLogP3.24
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
2-[[5-(3,5-difluoro-2-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006646
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058507
2-[[5-(3-acetyl-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006280
N-(4-chloro-3-methylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058411
2-[[4-ethyl-5-(1,6-naphthyridin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005846
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 126163771
3-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137058482
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 90366613) is 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc(CO)ncc1Cl.
What is the InChIKey of 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HMPAGNVVLZPAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-2-24-17(14-8-13(10-25)20-9-15(14)19)22-23-18(24)27-11-16(26)21-12-6-4-3-5-7-12/h3-9,25H,2,10-11H2,1H3,(H,21,26).
What are the key properties of 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 403.90 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 90366613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).