N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide

C12H22N4O2S — CID 167843334

IUPACN-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)(C)S(=O)CCNC(=O)CCCn1cncn1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)19(18)8-6-14-11(17)5-4-7-16-10-13-9-15-16/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyZKUHLFAOSDTFHQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.72
Rot. Bonds7

About N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide

N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 167843334) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID167843334
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)(C)S(=O)CCNC(=O)CCCn1cncn1
InChIInChI=1S/C12H22N4O2S/c1-12(2,3)19(18)8-6-14-11(17)5-4-7-16-10-13-9-15-16/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyZKUHLFAOSDTFHQ-UHFFFAOYSA-N
XLogP0.72
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 87021120
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91771033
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91778266
methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
CID 43423421
N-(cyclooctylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042127
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111478935
4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 131888980
N-(2,3-dihydroxy-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66168569

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 167843334) is N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide is CC(C)(C)S(=O)CCNC(=O)CCCn1cncn1.
What is the InChIKey of N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is ZKUHLFAOSDTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-12(2,3)19(18)8-6-14-11(17)5-4-7-16-10-13-9-15-16/h9-10H,4-8H2,1-3H3,(H,14,17).
What are the key properties of N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 286.40 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 167843334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).