acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C11H17N5O3S — CID 154904613

IUPACacetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.Cc1nc(CSc2nnc(CN)n2C)co1
InChIInChI=1S/C9H13N5OS.C2H4O2/c1-6-11-7(4-15-6)5-16-9-13-12-8(3-10)14(9)2;1-2(3)4/h4H,3,5,10H2,1-2H3;1H3,(H,3,4)
InChIKeyBCFSIXQMXIWAHF-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.95
Rot. Bonds4

About acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 154904613) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Nameacetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID154904613
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Nameacetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.Cc1nc(CSc2nnc(CN)n2C)co1
InChIInChI=1S/C9H13N5OS.C2H4O2/c1-6-11-7(4-15-6)5-16-9-13-12-8(3-10)14(9)2;1-2(3)4/h4H,3,5,10H2,1-2H3;1H3,(H,3,4)
InChIKeyBCFSIXQMXIWAHF-UHFFFAOYSA-N
XLogP0.95
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
CID 154905822
[4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63315717
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313414
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315242
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 63315725
[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
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
CID 63313324
[5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315098
5-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 154905824

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 154904613) is acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CC(=O)O.Cc1nc(CSc2nnc(CN)n2C)co1.
What is the InChIKey of acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BCFSIXQMXIWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS.C2H4O2/c1-6-11-7(4-15-6)5-16-9-13-12-8(3-10)14(9)2;1-2(3)4/h4H,3,5,10H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 299.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 154904613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).