[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C16H19ClN6OS — CID 154904058

IUPAC[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1nnc(SCc2nc(C3CC3)no2)n1Cc1ccccc1
InChIInChI=1S/C16H18N6OS.ClH/c17-8-13-19-20-16(22(13)9-11-4-2-1-3-5-11)24-10-14-18-15(21-23-14)12-6-7-12;/h1-5,12H,6-10,17H2;1H
InChIKeyZHUKUKATAFCBCI-UHFFFAOYSA-N
MW378.89 g/mol
LogP2.76
Rot. Bonds7

About [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154904058) has the molecular formula C16H19ClN6OS and a molecular weight of 378.89 g/mol. Its IUPAC name is [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154904058
Molecular FormulaC16H19ClN6OS
Molecular Weight378.89 g/mol
Exact Mass378.10
IUPAC Name[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1nnc(SCc2nc(C3CC3)no2)n1Cc1ccccc1
InChIInChI=1S/C16H18N6OS.ClH/c17-8-13-19-20-16(22(13)9-11-4-2-1-3-5-11)24-10-14-18-15(21-23-14)12-6-7-12;/h1-5,12H,6-10,17H2;1H
InChIKeyZHUKUKATAFCBCI-UHFFFAOYSA-N
XLogP2.76
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-cyclopropyl-5-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86924596
[4-benzyl-5-(oxolan-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 121494237
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 17445186
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904592
5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42425716
5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 78850747
[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121495837
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 154905557

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154904058) is [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.NCc1nnc(SCc2nc(C3CC3)no2)n1Cc1ccccc1.
What is the InChIKey of [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is ZHUKUKATAFCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.ClH/c17-8-13-19-20-16(22(13)9-11-4-2-1-3-5-11)24-10-14-18-15(21-23-14)12-6-7-12;/h1-5,12H,6-10,17H2;1H.
What are the key properties of [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 378.89 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154904058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).