[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C11H18ClN5OS — CID 154906563

IUPAC[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC(C)c1cc(CSc2nnc(CN)n2C)no1.Cl
InChIInChI=1S/C11H17N5OS.ClH/c1-7(2)9-4-8(15-17-9)6-18-11-14-13-10(5-12)16(11)3;/h4,7H,5-6,12H2,1-3H3;1H
InChIKeyUPBHHZMMDWELMF-UHFFFAOYSA-N
MW303.82 g/mol
LogP2.10
Rot. Bonds5

About [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154906563) has the molecular formula C11H18ClN5OS and a molecular weight of 303.82 g/mol. Its IUPAC name is [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154906563
Molecular FormulaC11H18ClN5OS
Molecular Weight303.82 g/mol
Exact Mass303.09
IUPAC Name[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC(C)c1cc(CSc2nnc(CN)n2C)no1.Cl
InChIInChI=1S/C11H17N5OS.ClH/c1-7(2)9-4-8(15-17-9)6-18-11-14-13-10(5-12)16(11)3;/h4,7H,5-6,12H2,1-3H3;1H
InChIKeyUPBHHZMMDWELMF-UHFFFAOYSA-N
XLogP2.10
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
[4-(2-methylpropyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905752
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862
2-[4-(4-fluorophenyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 121499183
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315673
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313024
[4-methyl-5-(pyrazin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313368
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
1-[5-[(5-cyclopropyl-1,2-oxazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905647
[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313414
[5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 121496539

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154906563) is [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is CC(C)c1cc(CSc2nnc(CN)n2C)no1.Cl.
What is the InChIKey of [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is UPBHHZMMDWELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS.ClH/c1-7(2)9-4-8(15-17-9)6-18-11-14-13-10(5-12)16(11)3;/h4,7H,5-6,12H2,1-3H3;1H.
What are the key properties of [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 303.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154906563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).