ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole

C12H20N4 — CID 142506751

IUPACethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
SMILESCC.CCc1cc(C)n(-c2ncn[nH]2)c1C
InChIInChI=1S/C10H14N4.C2H6/c1-4-9-5-7(2)14(8(9)3)10-11-6-12-13-10;1-2/h5-6H,4H2,1-3H3,(H,11,12,13);1-2H3
InChIKeyCRFACAAUHFZDAZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.80
Rot. Bonds2

About ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole

ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole (PubChem CID 142506751) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
PubChem CID142506751
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Nameethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole
SMILESCC.CCc1cc(C)n(-c2ncn[nH]2)c1C
InChIInChI=1S/C10H14N4.C2H6/c1-4-9-5-7(2)14(8(9)3)10-11-6-12-13-10;1-2/h5-6H,4H2,1-3H3,(H,11,12,13);1-2H3
InChIKeyCRFACAAUHFZDAZ-UHFFFAOYSA-N
XLogP2.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
CID 8559294
N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
CID 8963219
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
CID 56521473
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
CID 8961761
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8793632
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 8962564
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 56521465
[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914221
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 9166316
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 8962445
2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8846338

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole?
The IUPAC name of ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole (CID 142506751) is ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole.
What is the SMILES notation for ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole?
The canonical SMILES for ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole is CC.CCc1cc(C)n(-c2ncn[nH]2)c1C.
What is the InChIKey of ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole?
The InChIKey is CRFACAAUHFZDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4.C2H6/c1-4-9-5-7(2)14(8(9)3)10-11-6-12-13-10;1-2/h5-6H,4H2,1-3H3,(H,11,12,13);1-2H3.
What are the key properties of ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole?
ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole has a molecular weight of 220.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(3-ethyl-2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 142506751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).