[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C15H17N5S2 — CID 121495837

IUPAC[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1scnc1CSc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C15H17N5S2/c1-11-13(17-10-22-11)9-21-15-19-18-14(7-16)20(15)8-12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3
InChIKeyYIJLQWLUYLEGAA-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.84
Rot. Bonds6

About [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 121495837) has the molecular formula C15H17N5S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID121495837
Molecular FormulaC15H17N5S2
Molecular Weight331.47 g/mol
Exact Mass331.09
IUPAC Name[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1scnc1CSc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C15H17N5S2/c1-11-13(17-10-22-11)9-21-15-19-18-14(7-16)20(15)8-12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3
InChIKeyYIJLQWLUYLEGAA-UHFFFAOYSA-N
XLogP2.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

(2R)-1-[[5-(aminomethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 126436952
[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-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904058
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
[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
[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803299
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 121495837) is [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is Cc1scnc1CSc1nnc(CN)n1Cc1ccccc1.
What is the InChIKey of [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YIJLQWLUYLEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S2/c1-11-13(17-10-22-11)9-21-15-19-18-14(7-16)20(15)8-12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3.
What are the key properties of [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 331.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-5-[(5-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 121495837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).