acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide

C14H21N5O4S — CID 154905822

IUPACacetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
SMILESCC(=O)O.CCc1oc(C(N)=O)cc1CSc1nnc(CN)n1C
InChIInChI=1S/C12H17N5O2S.C2H4O2/c1-3-8-7(4-9(19-8)11(14)18)6-20-12-16-15-10(5-13)17(12)2;1-2(3)4/h4H,3,5-6,13H2,1-2H3,(H2,14,18);1H3,(H,3,4)
InChIKeyLSWFFWCIEDQFFO-UHFFFAOYSA-N
MW355.42 g/mol
LogP0.91
Rot. Bonds6

About acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide

acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide (PubChem CID 154905822) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
PubChem CID154905822
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Nameacetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
SMILESCC(=O)O.CCc1oc(C(N)=O)cc1CSc1nnc(CN)n1C
InChIInChI=1S/C12H17N5O2S.C2H4O2/c1-3-8-7(4-9(19-8)11(14)18)6-20-12-16-15-10(5-13)17(12)2;1-2(3)4/h4H,3,5-6,13H2,1-2H3,(H2,14,18);1H3,(H,3,4)
InChIKeyLSWFFWCIEDQFFO-UHFFFAOYSA-N
XLogP0.91
TPSA150.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide with MolForge

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Related Compounds

acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 154904613
acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 154904355
[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-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 154907963
[5-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313024
[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
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
CID 63313324
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide?
The IUPAC name of acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide (CID 154905822) is acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide.
What is the SMILES notation for acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide?
The canonical SMILES for acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide is CC(=O)O.CCc1oc(C(N)=O)cc1CSc1nnc(CN)n1C.
What is the InChIKey of acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide?
The InChIKey is LSWFFWCIEDQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S.C2H4O2/c1-3-8-7(4-9(19-8)11(14)18)6-20-12-16-15-10(5-13)17(12)2;1-2(3)4/h4H,3,5-6,13H2,1-2H3,(H2,14,18);1H3,(H,3,4).
What are the key properties of acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide?
acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide is sourced from PubChem (CID 154905822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).