N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H21N5O2S — CID 4883817

IUPACN-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1
InChIInChI=1S/C17H21N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h2,5-8,14H,1,3-4,9-12H2,(H,19,23)
InChIKeyKIZAANVCYPIVHR-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.91
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4883817) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4883817
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1
InChIInChI=1S/C17H21N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h2,5-8,14H,1,3-4,9-12H2,(H,19,23)
InChIKeyKIZAANVCYPIVHR-UHFFFAOYSA-N
XLogP1.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4883817) is N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KIZAANVCYPIVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h2,5-8,14H,1,3-4,9-12H2,(H,19,23).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 359.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).