N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide

C17H30N4O2S — CID 60513100

IUPACN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide
SMILESCSc1nnc(CCCNC(=O)CCC2CCCO2)n1CC(C)C
InChIInChI=1S/C17H30N4O2S/c1-13(2)12-21-15(19-20-17(21)24-3)7-4-10-18-16(22)9-8-14-6-5-11-23-14/h13-14H,4-12H2,1-3H3,(H,18,22)
InChIKeyLTZSJHNGWYMIQU-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.66
Rot. Bonds10

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide (PubChem CID 60513100) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide
PubChem CID60513100
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide
SMILESCSc1nnc(CCCNC(=O)CCC2CCCO2)n1CC(C)C
InChIInChI=1S/C17H30N4O2S/c1-13(2)12-21-15(19-20-17(21)24-3)7-4-10-18-16(22)9-8-14-6-5-11-23-14/h13-14H,4-12H2,1-3H3,(H,18,22)
InChIKeyLTZSJHNGWYMIQU-UHFFFAOYSA-N
XLogP2.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080
4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156
1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
CID 55981268
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 55448111
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119294733
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide (CID 60513100) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide is CSc1nnc(CCCNC(=O)CCC2CCCO2)n1CC(C)C.
What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is LTZSJHNGWYMIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-13(2)12-21-15(19-20-17(21)24-3)7-4-10-18-16(22)9-8-14-6-5-11-23-14/h13-14H,4-12H2,1-3H3,(H,18,22).
What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide?
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 354.52 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 60513100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).