2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride

C11H18ClN5S2 — CID 154906425

IUPAC2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCc1nc(C)c(CSc2nnc(CCN)n2C)s1.Cl
InChIInChI=1S/C11H17N5S2.ClH/c1-7-9(18-8(2)13-7)6-17-11-15-14-10(4-5-12)16(11)3;/h4-6,12H2,1-3H3;1H
InChIKeyKLFPAXVKDLBHFW-UHFFFAOYSA-N
MW319.89 g/mol
LogP2.10
Rot. Bonds5

About 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride

2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (PubChem CID 154906425) has the molecular formula C11H18ClN5S2 and a molecular weight of 319.89 g/mol. Its IUPAC name is 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
PubChem CID154906425
Molecular FormulaC11H18ClN5S2
Molecular Weight319.89 g/mol
Exact Mass319.07
IUPAC Name2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCc1nc(C)c(CSc2nnc(CCN)n2C)s1.Cl
InChIInChI=1S/C11H17N5S2.ClH/c1-7-9(18-8(2)13-7)6-17-11-15-14-10(4-5-12)16(11)3;/h4-6,12H2,1-3H3;1H
InChIKeyKLFPAXVKDLBHFW-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.89
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (CID 154906425) is 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is Cc1nc(C)c(CSc2nnc(CCN)n2C)s1.Cl.
What is the InChIKey of 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The InChIKey is KLFPAXVKDLBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S2.ClH/c1-7-9(18-8(2)13-7)6-17-11-15-14-10(4-5-12)16(11)3;/h4-6,12H2,1-3H3;1H.
What are the key properties of 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride has a molecular weight of 319.89 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 154906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).