N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide

C8H14N4OS — CID 115749145

IUPACN-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCCCCNC(=O)c1ncn[nH]1
InChIInChI=1S/C8H14N4OS/c1-14-5-3-2-4-9-8(13)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyLVHWZTBLAHGOAU-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.68
Rot. Bonds6

About N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide

N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115749145) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115749145
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC NameN-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCCCCNC(=O)c1ncn[nH]1
InChIInChI=1S/C8H14N4OS/c1-14-5-3-2-4-9-8(13)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyLVHWZTBLAHGOAU-UHFFFAOYSA-N
XLogP0.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methoxypentyl)-1H-1,2,4-triazole-5-carboxamide
CID 103824779
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
CID 115749138
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1H-1,2,4-triazole-5-carboxamide
CID 113276434
N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 115747990
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
2-hydroxy-4-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 107831797
N-[2-[ethyl(propyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103824860
N-[2-[butan-2-yl(methyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103822634
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide (CID 115749145) is N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide is CSCCCCNC(=O)c1ncn[nH]1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is LVHWZTBLAHGOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-14-5-3-2-4-9-8(13)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,9,13)(H,10,11,12).
What are the key properties of N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide?
N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 214.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115749145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).