[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride

C17H24Cl2N6S — CID 154905557

IUPAC[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCC(C)n1cncc1CSc1nnc(CN)n1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H22N6S.2ClH/c1-13(2)23-12-19-9-15(23)11-24-17-21-20-16(8-18)22(17)10-14-6-4-3-5-7-14;;/h3-7,9,12-13H,8,10-11,18H2,1-2H3;2*1H
InChIKeyURGBUDGBSGEKFH-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.70
Rot. Bonds7

About [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride

[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride (PubChem CID 154905557) has the molecular formula C17H24Cl2N6S and a molecular weight of 415.39 g/mol. Its IUPAC name is [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
PubChem CID154905557
Molecular FormulaC17H24Cl2N6S
Molecular Weight415.39 g/mol
Exact Mass414.12
IUPAC Name[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCC(C)n1cncc1CSc1nnc(CN)n1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H22N6S.2ClH/c1-13(2)23-12-19-9-15(23)11-24-17-21-20-16(8-18)22(17)10-14-6-4-3-5-7-14;;/h3-7,9,12-13H,8,10-11,18H2,1-2H3;2*1H
InChIKeyURGBUDGBSGEKFH-UHFFFAOYSA-N
XLogP3.70
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
CID 154907589
(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 126436952
[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121495837
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904058
[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904592
[4-benzyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 121494237
(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
CID 83895252
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349215
N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
CID 66153276

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The IUPAC name of [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride (CID 154905557) is [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride is CC(C)n1cncc1CSc1nnc(CN)n1Cc1ccccc1.Cl.Cl.
What is the InChIKey of [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The InChIKey is URGBUDGBSGEKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.2ClH/c1-13(2)23-12-19-9-15(23)11-24-17-21-20-16(8-18)22(17)10-14-6-4-3-5-7-14;;/h3-7,9,12-13H,8,10-11,18H2,1-2H3;2*1H.
What are the key properties of [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride has a molecular weight of 415.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 154905557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).