ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C17H28N4O3S — CID 9387725

IUPACethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC2CCCCCC2)n1C
InChIInChI=1S/C17H28N4O3S/c1-4-24-15(22)11-14-19-20-17(21(14)3)25-12(2)16(23)18-13-9-7-5-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-/m0/s1
InChIKeyGABKCBCOIJEERP-LBPRGKRZSA-N
MW368.50 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387725) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387725
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Nameethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC2CCCCCC2)n1C
InChIInChI=1S/C17H28N4O3S/c1-4-24-15(22)11-14-19-20-17(21(14)3)25-12(2)16(23)18-13-9-7-5-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-/m0/s1
InChIKeyGABKCBCOIJEERP-LBPRGKRZSA-N
XLogP2.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387498
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629147
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 9383750
N-cycloheptyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17450345
N-cycloheptyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42894985
(2S)-N-cyclohexyl-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97063662
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
N-cyclopropyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide;hydrochloride
CID 154906198
ethyl 2-[4-cyclohexyl-5-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387725) is ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC2CCCCCC2)n1C.
What is the InChIKey of ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is GABKCBCOIJEERP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-4-24-15(22)11-14-19-20-17(21(14)3)25-12(2)16(23)18-13-9-7-5-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 368.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).