3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide

C14H25N5OS — CID 65294598

IUPAC3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
SMILESCc1nnc(SCCC(=O)NC2CCCCC2)n1CCN
InChIInChI=1S/C14H25N5OS/c1-11-17-18-14(19(11)9-8-15)21-10-7-13(20)16-12-5-3-2-4-6-12/h12H,2-10,15H2,1H3,(H,16,20)
InChIKeyZUVAKNYHWBUERI-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.48
Rot. Bonds7

About 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide

3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide (PubChem CID 65294598) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
PubChem CID65294598
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
SMILESCc1nnc(SCCC(=O)NC2CCCCC2)n1CCN
InChIInChI=1S/C14H25N5OS/c1-11-17-18-14(19(11)9-8-15)21-10-7-13(20)16-12-5-3-2-4-6-12/h12H,2-10,15H2,1H3,(H,16,20)
InChIKeyZUVAKNYHWBUERI-UHFFFAOYSA-N
XLogP1.48
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 65298925
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 55206583
N-cyclopentyl-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686403
N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
CID 65299404
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 7845143
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
2-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298923

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide (CID 65294598) is 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide is Cc1nnc(SCCC(=O)NC2CCCCC2)n1CCN.
What is the InChIKey of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide?
The InChIKey is ZUVAKNYHWBUERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-11-17-18-14(19(11)9-8-15)21-10-7-13(20)16-12-5-3-2-4-6-12/h12H,2-10,15H2,1H3,(H,16,20).
What are the key properties of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide?
3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide has a molecular weight of 311.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 65294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).