2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole

C12H18N4S — CID 71971971

IUPAC2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole
SMILESCCc1nc(CC)n(Cc2nc(C)c(C)s2)n1
InChIInChI=1S/C12H18N4S/c1-5-10-14-11(6-2)16(15-10)7-12-13-8(3)9(4)17-12/h5-7H2,1-4H3
InChIKeyMCEXLKKJAJAKSG-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole

2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole (PubChem CID 71971971) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole
PubChem CID71971971
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole
SMILESCCc1nc(CC)n(Cc2nc(C)c(C)s2)n1
InChIInChI=1S/C12H18N4S/c1-5-10-14-11(6-2)16(15-10)7-12-13-8(3)9(4)17-12/h5-7H2,1-4H3
InChIKeyMCEXLKKJAJAKSG-UHFFFAOYSA-N
XLogP2.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 71928246
2-(3,5-Dimethyltetrazol-3-ium-2-yl)-4,5-dimethyl-1,3-thiazole
CID 53818803
(4,5-Dimethylthiazol-2-yl)-2,5-dimethyltetrazolium bromide
CID 166451712
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea trifluoroacetate
CID 46993124
4,5-dimethyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 71971880
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-amine
CID 72114658
2-[(5-Cyclopentyltetrazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole
CID 75425645
4,5-Dimethyl-2-[(5-propyltetrazol-1-yl)methyl]-1,3-thiazole
CID 75425650
4,5-Dimethyl-2-[(5-methyltetrazol-1-yl)methyl]-1,3-thiazole
CID 75482318
N-methyl-1-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129396971
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129619067
1-butyl-3-isopropyl-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
CID 131931088

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole (CID 71971971) is 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole is CCc1nc(CC)n(Cc2nc(C)c(C)s2)n1.
What is the InChIKey of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is MCEXLKKJAJAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-5-10-14-11(6-2)16(15-10)7-12-13-8(3)9(4)17-12/h5-7H2,1-4H3.
What are the key properties of 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole?
2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 250.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 71971971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).