(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol

C14H20N4OS — CID 126436952

IUPAC(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
SMILESCC[C@@H](O)CSc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-12(19)10-20-14-17-16-13(8-15)18(14)9-11-6-4-3-5-7-11/h3-7,12,19H,2,8-10,15H2,1H3/t12-/m1/s1
InChIKeyJUDXQHANOLGIRN-GFCCVEGCSA-N
MW292.41 g/mol
LogP1.65
Rot. Bonds7

About (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol

(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol (PubChem CID 126436952) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
PubChem CID126436952
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
SMILESCC[C@@H](O)CSc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-12(19)10-20-14-17-16-13(8-15)18(14)9-11-6-4-3-5-7-11/h3-7,12,19H,2,8-10,15H2,1H3/t12-/m1/s1
InChIKeyJUDXQHANOLGIRN-GFCCVEGCSA-N
XLogP1.65
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[4-benzyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 154905557
[4-benzyl-5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904592
[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121495837
[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
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 20896452
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291
[4-benzyl-5-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904058
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The IUPAC name of (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol (CID 126436952) is (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The canonical SMILES for (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol is CC[C@@H](O)CSc1nnc(CN)n1Cc1ccccc1.
What is the InChIKey of (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
The InChIKey is JUDXQHANOLGIRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-12(19)10-20-14-17-16-13(8-15)18(14)9-11-6-4-3-5-7-11/h3-7,12,19H,2,8-10,15H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol?
(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol has a molecular weight of 292.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 126436952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).