methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C14H17N3O3S — CID 2650711

IUPACmethyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCn1c(SCc2ccc(C(=O)OC)cc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-8-17-13(19)15-16-14(17)21-9-10-4-6-11(7-5-10)12(18)20-2/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyCENWFDQCRPTRIT-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.06
Rot. Bonds6

About methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 2650711) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID2650711
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCCn1c(SCc2ccc(C(=O)OC)cc2)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-8-17-13(19)15-16-14(17)21-9-10-4-6-11(7-5-10)12(18)20-2/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyCENWFDQCRPTRIT-UHFFFAOYSA-N
XLogP2.06
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 62884113
4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 33131001
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581804
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 47060432
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2089800
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63582173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 2650711) is methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is CCCn1c(SCc2ccc(C(=O)OC)cc2)n[nH]c1=O.
What is the InChIKey of methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is CENWFDQCRPTRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-8-17-13(19)15-16-14(17)21-9-10-4-6-11(7-5-10)12(18)20-2/h4-7H,3,8-9H2,1-2H3,(H,15,19).
What are the key properties of methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 307.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2650711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).