N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C14H16N4O2S — CID 106304018

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCCn1cnnc1CNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H16N4O2S/c1-2-18-10-16-17-12(18)9-15-14(20)13-11(6-8-21-13)5-3-4-7-19/h6,8,10,19H,2,4,7,9H2,1H3,(H,15,20)
InChIKeyVCBXPXVVHHCWEB-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.02
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 106304018) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID106304018
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCCn1cnnc1CNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H16N4O2S/c1-2-18-10-16-17-12(18)9-15-14(20)13-11(6-8-21-13)5-3-4-7-19/h6,8,10,19H,2,4,7,9H2,1H3,(H,15,20)
InChIKeyVCBXPXVVHHCWEB-UHFFFAOYSA-N
XLogP1.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 106304018) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CCn1cnnc1CNC(=O)c1sccc1C#CCCO.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is VCBXPXVVHHCWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-18-10-16-17-12(18)9-15-14(20)13-11(6-8-21-13)5-3-4-7-19/h6,8,10,19H,2,4,7,9H2,1H3,(H,15,20).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 304.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 106304018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).