2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide

C13H20N6OS — CID 46306161

IUPAC2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)n1c(N)nnc1SCC#N
InChIInChI=1S/C13H20N6OS/c1-9(11(20)16-10-5-3-2-4-6-10)19-12(15)17-18-13(19)21-8-7-14/h9-10H,2-6,8H2,1H3,(H2,15,17)(H,16,20)
InChIKeyKOFBREDUFPFNTA-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.49
Rot. Bonds5

About 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide

2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide (PubChem CID 46306161) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide
PubChem CID46306161
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)n1c(N)nnc1SCC#N
InChIInChI=1S/C13H20N6OS/c1-9(11(20)16-10-5-3-2-4-6-10)19-12(15)17-18-13(19)21-8-7-14/h9-10H,2-6,8H2,1H3,(H2,15,17)(H,16,20)
InChIKeyKOFBREDUFPFNTA-UHFFFAOYSA-N
XLogP1.49
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 46306160
N-cycloheptyl-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299294
N-cycloheptyl-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716880
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 63089412
2-(cyanomethylsulfanyl)-N-cyclohexylacetamide
CID 60746455
N-cyclohexyl-2-silylpropanamide
CID 123581134
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 86924656
N-cyclohexyl-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
CID 62401094
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 63090446
N-cyclopentyl-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propanamide
CID 66194152
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide?
The IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide (CID 46306161) is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)n1c(N)nnc1SCC#N.
What is the InChIKey of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide?
The InChIKey is KOFBREDUFPFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-9(11(20)16-10-5-3-2-4-6-10)19-12(15)17-18-13(19)21-8-7-14/h9-10H,2-6,8H2,1H3,(H2,15,17)(H,16,20).
What are the key properties of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide?
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide has a molecular weight of 308.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 46306161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).