N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C10H18N4OS — CID 46625144

IUPACN-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H18N4OS/c1-7(8(15)12-10(2,3)4)16-9-13-11-6-14(9)5/h6-7H,1-5H3,(H,12,15)
InChIKeyOCDOGCQPCFQCRN-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.21
Rot. Bonds3

About N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46625144) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46625144
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC NameN-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H18N4OS/c1-7(8(15)12-10(2,3)4)16-9-13-11-6-14(9)5/h6-7H,1-5H3,(H,12,15)
InChIKeyOCDOGCQPCFQCRN-UHFFFAOYSA-N
XLogP1.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
N-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86790559
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2339958
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625154
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86821426
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46625144) is N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nncn1C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OCDOGCQPCFQCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-7(8(15)12-10(2,3)4)16-9-13-11-6-14(9)5/h6-7H,1-5H3,(H,12,15).
What are the key properties of N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 242.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).