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

C14H15N3O3S — CID 2417313

IUPACmethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C14H15N3O3S/c1-20-12(18)10-4-2-9(3-5-10)8-21-14-16-15-13(19)17(14)11-6-7-11/h2-5,11H,6-8H2,1H3,(H,15,19)
InChIKeyCNXBGDGEIUWDHQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.99
Rot. Bonds5

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

methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 2417313) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID2417313
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C14H15N3O3S/c1-20-12(18)10-4-2-9(3-5-10)8-21-14-16-15-13(19)17(14)11-6-7-11/h2-5,11H,6-8H2,1H3,(H,15,19)
InChIKeyCNXBGDGEIUWDHQ-UHFFFAOYSA-N
XLogP1.99
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
CID 18267471
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 2417313) is methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is CNXBGDGEIUWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-20-12(18)10-4-2-9(3-5-10)8-21-14-16-15-13(19)17(14)11-6-7-11/h2-5,11H,6-8H2,1H3,(H,15,19).
What are the key properties of methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 305.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2417313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).