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

C19H33N5OS — CID 119294733

IUPACN-[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
SMILESCSc1nnc(CCCNC(=O)C2CC3CCCCC3N2)n1CC(C)C
InChIInChI=1S/C19H33N5OS/c1-13(2)12-24-17(22-23-19(24)26-3)9-6-10-20-18(25)16-11-14-7-4-5-8-15(14)21-16/h13-16,21H,4-12H2,1-3H3,(H,20,25)
InChIKeyBZLHDHMNLNFVEJ-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.63
Rot. Bonds8

About 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

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 (PubChem CID 119294733) has the molecular formula C19H33N5OS and a molecular weight of 379.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID119294733
Molecular FormulaC19H33N5OS
Molecular Weight379.57 g/mol
Exact Mass379.24
IUPAC NameN-[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
SMILESCSc1nnc(CCCNC(=O)C2CC3CCCCC3N2)n1CC(C)C
InChIInChI=1S/C19H33N5OS/c1-13(2)12-24-17(22-23-19(24)26-3)9-6-10-20-18(25)16-11-14-7-4-5-8-15(14)21-16/h13-16,21H,4-12H2,1-3H3,(H,20,25)
InChIKeyBZLHDHMNLNFVEJ-UHFFFAOYSA-N
XLogP2.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 55448111
1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
CID 55981268
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080
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
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide
CID 60513100
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069900
1-(3-methylbutyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069836
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63330423
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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nnc(CCCNC(=O)C2CC3CCCCC3N2)n1CC(C)C.
What is the InChIKey of 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?
The InChIKey is BZLHDHMNLNFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS/c1-13(2)12-24-17(22-23-19(24)26-3)9-6-10-20-18(25)16-11-14-7-4-5-8-15(14)21-16/h13-16,21H,4-12H2,1-3H3,(H,20,25).
What are the key properties of 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?
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 has a molecular weight of 379.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119294733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).