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

C7H12N4OS — CID 115747990

IUPACN-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCC(C)NC(=O)c1ncn[nH]1
InChIInChI=1S/C7H12N4OS/c1-5(3-13-2)10-7(12)6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H,10,12)(H,8,9,11)
InChIKeyWTBCRKSSLXZMJX-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.29
Rot. Bonds4

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

N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115747990) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115747990
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC NameN-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCC(C)NC(=O)c1ncn[nH]1
InChIInChI=1S/C7H12N4OS/c1-5(3-13-2)10-7(12)6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H,10,12)(H,8,9,11)
InChIKeyWTBCRKSSLXZMJX-UHFFFAOYSA-N
XLogP0.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 115749162
N-(1-aminobutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 65193517
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
methyl (2S)-4-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)pentanoate
CID 175927408
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
3-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63648096
2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
CID 63654513
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 113276442
N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749145
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 115747990) is N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide is CSCC(C)NC(=O)c1ncn[nH]1.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WTBCRKSSLXZMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5(3-13-2)10-7(12)6-8-4-9-11-6/h4-5H,3H2,1-2H3,(H,10,12)(H,8,9,11).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 200.27 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115747990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).