methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C8H13N5O3S — CID 63315242

IUPACmethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C8H13N5O3S/c1-13-5(3-9)11-12-7(13)17-4-6(14)10-8(15)16-2/h3-4,9H2,1-2H3,(H,10,14,15)
InChIKeyJXAPGQRAIPNHMV-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.75
Rot. Bonds4

About methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 63315242) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID63315242
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Namemethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C8H13N5O3S/c1-13-5(3-9)11-12-7(13)17-4-6(14)10-8(15)16-2/h3-4,9H2,1-2H3,(H,10,14,15)
InChIKeyJXAPGQRAIPNHMV-UHFFFAOYSA-N
XLogP-0.75
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 63315371
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 63315413
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 63315725
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 55205243
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
CID 63313324
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 63315289
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 63315681
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 63315242) is methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is COC(=O)NC(=O)CSc1nnc(CN)n1C.
What is the InChIKey of methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is JXAPGQRAIPNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-13-5(3-9)11-12-7(13)17-4-6(14)10-8(15)16-2/h3-4,9H2,1-2H3,(H,10,14,15).
What are the key properties of methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 259.29 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 63315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).