N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

C14H14N4O2 — CID 60802050

IUPACN-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccccc1C#CCO
InChIInChI=1S/C14H14N4O2/c19-9-3-5-12-4-1-2-6-13(12)17-14(20)7-8-18-11-15-10-16-18/h1-2,4,6,10-11,19H,7-9H2,(H,17,20)
InChIKeyDEWRRZFNKCRYIV-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.65
Rot. Bonds4

About N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60802050) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID60802050
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccccc1C#CCO
InChIInChI=1S/C14H14N4O2/c19-9-3-5-12-4-1-2-6-13(12)17-14(20)7-8-18-11-15-10-16-18/h1-2,4,6,10-11,19H,7-9H2,(H,17,20)
InChIKeyDEWRRZFNKCRYIV-UHFFFAOYSA-N
XLogP0.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
N-[2-(3-hydroxyprop-1-ynyl)phenyl]butanamide
CID 60800145
N-(2-sulfamoylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 61130907
N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60800142
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N-quinolin-5-yl-3-(1,2,4-triazol-1-yl)propanamide
CID 24653404
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 60802050) is N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)Nc1ccccc1C#CCO.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is DEWRRZFNKCRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-9-3-5-12-4-1-2-6-13(12)17-14(20)7-8-18-11-15-10-16-18/h1-2,4,6,10-11,19H,7-9H2,(H,17,20).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 270.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60802050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).