methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate

C12H19N3O2S — CID 107776352

IUPACmethyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2nnc(C)n2C)CC1
InChIInChI=1S/C12H19N3O2S/c1-9-13-14-10(15(9)2)7-18-8-12(4-5-12)6-11(16)17-3/h4-8H2,1-3H3
InChIKeyCRFHNMDEULEZSO-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776352) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776352
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2nnc(C)n2C)CC1
InChIInChI=1S/C12H19N3O2S/c1-9-13-14-10(15(9)2)7-18-8-12(4-5-12)6-11(16)17-3/h4-8H2,1-3H3
InChIKeyCRFHNMDEULEZSO-UHFFFAOYSA-N
XLogP1.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776352) is methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2nnc(C)n2C)CC1.
What is the InChIKey of methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CRFHNMDEULEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-13-14-10(15(9)2)7-18-8-12(4-5-12)6-11(16)17-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 269.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).