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

C17H21N5O4S — CID 9345027

IUPACethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C17H21N5O4S/c1-3-21(10-14(23)19-17(25)26-4-2)15(24)11-27-16-20-18-12-22(16)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,23,25)
InChIKeyNCXDPCLASVYXAO-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.48
Rot. Bonds8

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

ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate (PubChem CID 9345027) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate
PubChem CID9345027
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Nameethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C17H21N5O4S/c1-3-21(10-14(23)19-17(25)26-4-2)15(24)11-27-16-20-18-12-22(16)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,23,25)
InChIKeyNCXDPCLASVYXAO-UHFFFAOYSA-N
XLogP1.48
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate (CID 9345027) is ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)C(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The InChIKey is NCXDPCLASVYXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-21(10-14(23)19-17(25)26-4-2)15(24)11-27-16-20-18-12-22(16)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,23,25).
What are the key properties of ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate has a molecular weight of 391.45 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[ethyl-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]carbamate is sourced from PubChem (CID 9345027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).