propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C9H16N4O2S — CID 63315786

IUPACpropan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H16N4O2S/c1-6(2)15-8(14)5-16-9-12-11-7(4-10)13(9)3/h6H,4-5,10H2,1-3H3
InChIKeyLHJZQMNUQDGHSK-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.32
Rot. Bonds5

About propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 63315786) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID63315786
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Namepropan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H16N4O2S/c1-6(2)15-8(14)5-16-9-12-11-7(4-10)13(9)3/h6H,4-5,10H2,1-3H3
InChIKeyLHJZQMNUQDGHSK-UHFFFAOYSA-N
XLogP0.32
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63313477
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 63315371
methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315242
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
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-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102630227
[4-methyl-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906563
acetic acid;[4-methyl-5-[(2-methyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 154904613
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 55206007

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 63315786) is propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(CN)n1C.
What is the InChIKey of propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LHJZQMNUQDGHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-6(2)15-8(14)5-16-9-12-11-7(4-10)13(9)3/h6H,4-5,10H2,1-3H3.
What are the key properties of propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 244.32 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 63315786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).