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

C15H28N4OS — CID 60600843

IUPAC2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)C(C)(C)C)n1CC(C)C
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-12(17-18-14(19)21-6)8-7-9-16-13(20)15(3,4)5/h11H,7-10H2,1-6H3,(H,16,20)
InChIKeySDHZCEPBZCXWKS-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.75
Rot. Bonds7

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

2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide (PubChem CID 60600843) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
PubChem CID60600843
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)C(C)(C)C)n1CC(C)C
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-12(17-18-14(19)21-6)8-7-9-16-13(20)15(3,4)5/h11H,7-10H2,1-6H3,(H,16,20)
InChIKeySDHZCEPBZCXWKS-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide (CID 60600843) is 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide is CSc1nnc(CCCNC(=O)C(C)(C)C)n1CC(C)C.
What is the InChIKey of 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
The InChIKey is SDHZCEPBZCXWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-11(2)10-19-12(17-18-14(19)21-6)8-7-9-16-13(20)15(3,4)5/h11H,7-10H2,1-6H3,(H,16,20).
What are the key properties of 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide?
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide has a molecular weight of 312.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide is sourced from PubChem (CID 60600843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).