3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide

C11H11N5OS — CID 64524354

IUPAC3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11N5OS/c12-4-1-2-8-3-5-18-10(8)11(17)13-6-9-14-7-15-16-9/h3,5,7H,4,6,12H2,(H,13,17)(H,14,15,16)
InChIKeyXWQDBURCNJGQCI-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.11
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide (PubChem CID 64524354) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
PubChem CID64524354
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11N5OS/c12-4-1-2-8-3-5-18-10(8)11(17)13-6-9-14-7-15-16-9/h3,5,7H,4,6,12H2,(H,13,17)(H,14,15,16)
InChIKeyXWQDBURCNJGQCI-UHFFFAOYSA-N
XLogP0.11
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide (CID 64524354) is 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XWQDBURCNJGQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c12-4-1-2-8-3-5-18-10(8)11(17)13-6-9-14-7-15-16-9/h3,5,7H,4,6,12H2,(H,13,17)(H,14,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 64524354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).