methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O2S — CID 1431748

IUPACmethyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCc1ccccc1-n1c(SCC(=O)OC)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4O2S/c1-3-13-7-4-5-9-15(13)22-17(14-8-6-10-19-11-14)20-21-18(22)25-12-16(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyNOBDBCRDOGZPAQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1431748) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1431748
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCc1ccccc1-n1c(SCC(=O)OC)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4O2S/c1-3-13-7-4-5-9-15(13)22-17(14-8-6-10-19-11-14)20-21-18(22)25-12-16(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyNOBDBCRDOGZPAQ-UHFFFAOYSA-N
XLogP3.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3214555
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
N-(3,4-dimethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534113
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
2-[[4-(2,3-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 3212529
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 41220486
N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83285372
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16552042
methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 4258670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1431748) is methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCc1ccccc1-n1c(SCC(=O)OC)nnc1-c1cccnc1.
What is the InChIKey of methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NOBDBCRDOGZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-13-7-4-5-9-15(13)22-17(14-8-6-10-19-11-14)20-21-18(22)25-12-16(23)24-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 354.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).