2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C14H23N5OS — CID 4782129

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C14H23N5OS/c15-19-13(11-6-2-1-3-7-11)16-17-14(19)21-10-12(20)18-8-4-5-9-18/h11H,1-10,15H2
InChIKeyJUABOMMGIQATSF-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.75
Rot. Bonds4

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 4782129) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID4782129
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1
InChIInChI=1S/C14H23N5OS/c15-19-13(11-6-2-1-3-7-11)16-17-14(19)21-10-12(20)18-8-4-5-9-18/h11H,1-10,15H2
InChIKeyJUABOMMGIQATSF-UHFFFAOYSA-N
XLogP1.75
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16289595
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 24819949
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 24979817
2-[(5-cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468448
2-[[5-(2-Cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6464612
2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8259300
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521483
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 42980928
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 78761294
5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-piperidinyl)ethyl sulfide
CID 863610
1-(4-Methylpiperidin-1-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1451354
2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212511

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 4782129) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Nn1c(SCC(=O)N2CCCC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JUABOMMGIQATSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c15-19-13(11-6-2-1-3-7-11)16-17-14(19)21-10-12(20)18-8-4-5-9-18/h11H,1-10,15H2.
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 309.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4782129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).