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

C12H12N4O2S — CID 64523761

IUPAC5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H12N4O2S/c17-6-2-1-3-9-4-5-10(19-9)12(18)13-7-11-14-8-15-16-11/h4-5,8,17H,2,6-7H2,(H,13,18)(H,14,15,16)
InChIKeyLWIOMSAGKUDBGE-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.53
Rot. Bonds4

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

5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide (PubChem CID 64523761) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
PubChem CID64523761
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H12N4O2S/c17-6-2-1-3-9-4-5-10(19-9)12(18)13-7-11-14-8-15-16-11/h4-5,8,17H,2,6-7H2,(H,13,18)(H,14,15,16)
InChIKeyLWIOMSAGKUDBGE-UHFFFAOYSA-N
XLogP0.53
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
CID 64523961
5-(4-hydroxybut-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 62842092
5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63309416
N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 62532102
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 63564139
2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate
CID 83204803
N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 60982202
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
N-(cyclohexylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075104
N-[2-(dimethylsulfamoyl)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342113
N-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61076001
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide (CID 64523761) is 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide is O=C(NCc1ncn[nH]1)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
The InChIKey is LWIOMSAGKUDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c17-6-2-1-3-9-4-5-10(19-9)12(18)13-7-11-14-8-15-16-11/h4-5,8,17H,2,6-7H2,(H,13,18)(H,14,15,16).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide has a molecular weight of 276.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 64523761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).