(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride

C14H21ClN4O2S — CID 154904183

IUPAC(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
SMILESCOc1ccc(-n2c(CN)nnc2SC[C@H](C)CO)cc1.Cl
InChIInChI=1S/C14H20N4O2S.ClH/c1-10(8-19)9-21-14-17-16-13(7-15)18(14)11-3-5-12(20-2)6-4-11;/h3-6,10,19H,7-9,15H2,1-2H3;1H/t10-;/m1./s1
InChIKeyQKKCDYAKNRRHOK-HNCPQSOCSA-N
MW344.87 g/mol
LogP1.88
Rot. Bonds7

About (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride

(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride (PubChem CID 154904183) has the molecular formula C14H21ClN4O2S and a molecular weight of 344.87 g/mol. Its IUPAC name is (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
PubChem CID154904183
Molecular FormulaC14H21ClN4O2S
Molecular Weight344.87 g/mol
Exact Mass344.11
IUPAC Name(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
SMILESCOc1ccc(-n2c(CN)nnc2SC[C@H](C)CO)cc1.Cl
InChIInChI=1S/C14H20N4O2S.ClH/c1-10(8-19)9-21-14-17-16-13(7-15)18(14)11-3-5-12(20-2)6-4-11;/h3-6,10,19H,7-9,15H2,1-2H3;1H/t10-;/m1./s1
InChIKeyQKKCDYAKNRRHOK-HNCPQSOCSA-N
XLogP1.88
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

(2R)-3-[[5-(2-aminoethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154905595
[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122571867
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
CID 126438447
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
3-[(5-methoxy-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 106504352

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride (CID 154904183) is (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride is COc1ccc(-n2c(CN)nnc2SC[C@H](C)CO)cc1.Cl.
What is the InChIKey of (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is QKKCDYAKNRRHOK-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H20N4O2S.ClH/c1-10(8-19)9-21-14-17-16-13(7-15)18(14)11-3-5-12(20-2)6-4-11;/h3-6,10,19H,7-9,15H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride?
(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 344.87 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 154904183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).