methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate

C9H11N3O3S — CID 79888932

IUPACmethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C=CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H11N3O3S/c1-15-7(13)4-5-16-9-11-10-8(14)12(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,14)
InChIKeyATTHYXQLMMQYRO-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.69
Rot. Bonds4

About methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate

methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate (PubChem CID 79888932) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
PubChem CID79888932
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Namemethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
SMILESCOC(=O)C=CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H11N3O3S/c1-15-7(13)4-5-16-9-11-10-8(14)12(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,14)
InChIKeyATTHYXQLMMQYRO-UHFFFAOYSA-N
XLogP0.69
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbut-2-enoate
CID 77076377
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 9347386
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62884219
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79653571
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 41143427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate?
The IUPAC name of methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate (CID 79888932) is methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate is COC(=O)C=CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate?
The InChIKey is ATTHYXQLMMQYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-15-7(13)4-5-16-9-11-10-8(14)12(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,14).
What are the key properties of methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate?
methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate has a molecular weight of 241.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 79888932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).