(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C13H21N3O2S — CID 865741

IUPAC(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCn1c(S[C@@H](C)C(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-11(10-7-5-4-6-8-10)14-15-13(16)19-9(2)12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyOTRYDFMGZLONIU-VIFPVBQESA-N
MW283.40 g/mol
LogP2.91
Rot. Bonds5

About (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 865741) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID865741
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCn1c(S[C@@H](C)C(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-11(10-7-5-4-6-8-10)14-15-13(16)19-9(2)12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyOTRYDFMGZLONIU-VIFPVBQESA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylpropanamide
CID 40649984
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167221
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 21373939
(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8724167
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932492
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 865741) is (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CCn1c(S[C@@H](C)C(=O)O)nnc1C1CCCCC1.
What is the InChIKey of (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is OTRYDFMGZLONIU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-16-11(10-7-5-4-6-8-10)14-15-13(16)19-9(2)12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 283.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).