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

C7H11N5O3S — CID 7704569

IUPACethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C7H11N5O3S/c1-2-15-7(14)9-4(13)3-16-6-10-5(8)11-12-6/h2-3H2,1H3,(H,9,13,14)(H3,8,10,11,12)
InChIKeyIEJQQZLSVCINTC-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.25
Rot. Bonds4

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

ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate (PubChem CID 7704569) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
PubChem CID7704569
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Nameethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C7H11N5O3S/c1-2-15-7(14)9-4(13)3-16-6-10-5(8)11-12-6/h2-3H2,1H3,(H,9,13,14)(H3,8,10,11,12)
InChIKeyIEJQQZLSVCINTC-UHFFFAOYSA-N
XLogP-0.25
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate (CID 7704569) is ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
The InChIKey is IEJQQZLSVCINTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-2-15-7(14)9-4(13)3-16-6-10-5(8)11-12-6/h2-3H2,1H3,(H,9,13,14)(H3,8,10,11,12).
What are the key properties of ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate has a molecular weight of 245.26 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 7704569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).