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

C9H15N5O3S — CID 63315551

IUPACethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H15N5O3S/c1-3-17-9(16)11-7(15)5-18-8-13-12-6(4-10)14(8)2/h3-5,10H2,1-2H3,(H,11,15,16)
InChIKeyHJZSVLQFCBHUQA-UHFFFAOYSA-N
MW273.32 g/mol
LogP-0.36
Rot. Bonds5

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

ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 63315551) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID63315551
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Nameethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H15N5O3S/c1-3-17-9(16)11-7(15)5-18-8-13-12-6(4-10)14(8)2/h3-5,10H2,1-2H3,(H,11,15,16)
InChIKeyHJZSVLQFCBHUQA-UHFFFAOYSA-N
XLogP-0.36
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315242
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
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-(5-methylhexan-2-yl)acetamide
CID 63315371
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-(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
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 55206007
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 63315551) is ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(CN)n1C.
What is the InChIKey of ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is HJZSVLQFCBHUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-3-17-9(16)11-7(15)5-18-8-13-12-6(4-10)14(8)2/h3-5,10H2,1-2H3,(H,11,15,16).
What are the key properties of ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 273.32 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 63315551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).