5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide

C12H13N5OS — CID 64523961

IUPAC5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)NCCc2ncn[nH]2)s1
InChIInChI=1S/C12H13N5OS/c13-6-1-2-9-3-4-10(19-9)12(18)14-7-5-11-15-8-16-17-11/h3-4,8H,5-7,13H2,(H,14,18)(H,15,16,17)
InChIKeyZJFRZEWTHMAQCI-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.15
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide (PubChem CID 64523961) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
PubChem CID64523961
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)NCCc2ncn[nH]2)s1
InChIInChI=1S/C12H13N5OS/c13-6-1-2-9-3-4-10(19-9)12(18)14-7-5-11-15-8-16-17-11/h3-4,8H,5-7,13H2,(H,14,18)(H,15,16,17)
InChIKeyZJFRZEWTHMAQCI-UHFFFAOYSA-N
XLogP0.15
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 61075669
5-(3-aminoprop-1-ynyl)-N-(2-phenylethyl)thiophene-2-carboxamide
CID 61075127
5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64523761
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81460881
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CID 61074576
5-(3-aminoprop-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 63961405
5-(3-aminoprop-1-ynyl)-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 106326823
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentyloxyethyl)thiophene-2-carboxamide
CID 63834263
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 55213945
5-(3-aminoprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 61075844
5-(3-aminoprop-1-ynyl)-N',N'-dimethylthiophene-2-carbohydrazide
CID 83023048
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64517006

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide (CID 64523961) is 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide is NCC#Cc1ccc(C(=O)NCCc2ncn[nH]2)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is ZJFRZEWTHMAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c13-6-1-2-9-3-4-10(19-9)12(18)14-7-5-11-15-8-16-17-11/h3-4,8H,5-7,13H2,(H,14,18)(H,15,16,17).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 275.34 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 64523961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).