N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

C12H24N4S — CID 105160437

IUPACN-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCNC(CCSC)Cc1ncnn1C(C)C
InChIInChI=1S/C12H24N4S/c1-5-13-11(6-7-17-4)8-12-14-9-15-16(12)10(2)3/h9-11,13H,5-8H2,1-4H3
InChIKeyAHEISAGZORPPTM-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.13
Rot. Bonds8

About N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 105160437) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID105160437
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC NameN-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCNC(CCSC)Cc1ncnn1C(C)C
InChIInChI=1S/C12H24N4S/c1-5-13-11(6-7-17-4)8-12-14-9-15-16(12)10(2)3/h9-11,13H,5-8H2,1-4H3
InChIKeyAHEISAGZORPPTM-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methylsulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105214004
N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-5-thiophen-2-ylpentan-2-amine
CID 105160518
N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-propylhexan-2-amine
CID 104999745
N-ethyl-4-(oxan-2-yl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 104999479
N-ethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 105154886
1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
CID 103454995
N-ethyl-3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-pyrrolidin-1-ylbutan-2-amine
CID 79051289
N-ethyl-5,5,5-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 79954945
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
N-ethyl-4-(2-methoxyethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 102928376
3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346632
[1-ethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105235383

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (CID 105160437) is N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is CCNC(CCSC)Cc1ncnn1C(C)C.
What is the InChIKey of N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is AHEISAGZORPPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-5-13-11(6-7-17-4)8-12-14-9-15-16(12)10(2)3/h9-11,13H,5-8H2,1-4H3.
What are the key properties of N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 256.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 105160437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).