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

C9H16ClN7S — CID 154904480

IUPAC[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCCn1cnnc1CSc1nnc(CN)n1C.Cl
InChIInChI=1S/C9H15N7S.ClH/c1-3-16-6-11-12-8(16)5-17-9-14-13-7(4-10)15(9)2;/h6H,3-5,10H2,1-2H3;1H
InChIKeyKKAMSQWNOREXGE-UHFFFAOYSA-N
MW289.80 g/mol
LogP0.60
Rot. Bonds5

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

[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154904480) has the molecular formula C9H16ClN7S and a molecular weight of 289.80 g/mol. Its IUPAC name is [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154904480
Molecular FormulaC9H16ClN7S
Molecular Weight289.80 g/mol
Exact Mass289.09
IUPAC Name[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCCn1cnnc1CSc1nnc(CN)n1C.Cl
InChIInChI=1S/C9H15N7S.ClH/c1-3-16-6-11-12-8(16)5-17-9-14-13-7(4-10)15(9)2;/h6H,3-5,10H2,1-2H3;1H
InChIKeyKKAMSQWNOREXGE-UHFFFAOYSA-N
XLogP0.60
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313414
[4-methyl-5-[(3-propylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 66155150
[5-[(1,5-dimethylpyrazol-4-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904918
[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906563
[4-methyl-5-(pyrazin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313368
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905308
[4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 64565683
[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313024
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095

Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154904480) is [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is CCn1cnnc1CSc1nnc(CN)n1C.Cl.
What is the InChIKey of [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is KKAMSQWNOREXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7S.ClH/c1-3-16-6-11-12-8(16)5-17-9-14-13-7(4-10)15(9)2;/h6H,3-5,10H2,1-2H3;1H.
What are the key properties of [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154904480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).