N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H15N5O2S2 — CID 25494449

IUPACN-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCNC(=O)NC(=O)CSc1n[nH]c(/C=C/c2cccs2)n1
InChIInChI=1S/C14H15N5O2S2/c1-2-7-15-13(21)17-12(20)9-23-14-16-11(18-19-14)6-5-10-4-3-8-22-10/h2-6,8H,1,7,9H2,(H,16,18,19)(H2,15,17,20,21)/b6-5+
InChIKeyGZFSAGHCANKVSN-AATRIKPKSA-N
MW349.44 g/mol
LogP2.14
Rot. Bonds7

About N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25494449) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25494449
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC NameN-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCNC(=O)NC(=O)CSc1n[nH]c(/C=C/c2cccs2)n1
InChIInChI=1S/C14H15N5O2S2/c1-2-7-15-13(21)17-12(20)9-23-14-16-11(18-19-14)6-5-10-4-3-8-22-10/h2-6,8H,1,7,9H2,(H,16,18,19)(H2,15,17,20,21)/b6-5+
InChIKeyGZFSAGHCANKVSN-AATRIKPKSA-N
XLogP2.14
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25494449) is N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCNC(=O)NC(=O)CSc1n[nH]c(/C=C/c2cccs2)n1.
What is the InChIKey of N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GZFSAGHCANKVSN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-2-7-15-13(21)17-12(20)9-23-14-16-11(18-19-14)6-5-10-4-3-8-22-10/h2-6,8H,1,7,9H2,(H,16,18,19)(H2,15,17,20,21)/b6-5+.
What are the key properties of N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(prop-2-enylcarbamoyl)-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25494449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).