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

C14H18N4O2S — CID 78764683

IUPACbutyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C14H18N4O2S/c1-3-4-8-20-12(19)10-21-14-17-16-13(18(14)2)11-6-5-7-15-9-11/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyJAEWIRXKZQWGCZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.31
Rot. Bonds7

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

butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 78764683) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID78764683
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namebutyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C14H18N4O2S/c1-3-4-8-20-12(19)10-21-14-17-16-13(18(14)2)11-6-5-7-15-9-11/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyJAEWIRXKZQWGCZ-UHFFFAOYSA-N
XLogP2.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 78764606
N-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
cyclohexyl 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3181235
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 28856404
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 78764683) is butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is JAEWIRXKZQWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-4-8-20-12(19)10-21-14-17-16-13(18(14)2)11-6-5-7-15-9-11/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 78764683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).