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

C14H13ClN4O2 — CID 81259853

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H13ClN4O2/c15-12-3-4-13(11(8-12)2-1-7-20)18-14(21)5-6-19-10-16-9-17-19/h3-4,8-10,20H,5-7H2,(H,18,21)
InChIKeyLLRUOOWMZVQKJI-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.30
Rot. Bonds4

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

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 81259853) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID81259853
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H13ClN4O2/c15-12-3-4-13(11(8-12)2-1-7-20)18-14(21)5-6-19-10-16-9-17-19/h3-4,8-10,20H,5-7H2,(H,18,21)
InChIKeyLLRUOOWMZVQKJI-UHFFFAOYSA-N
XLogP1.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.30
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-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60802050
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-(2-chloro-5-iodophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 113255623
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 81259853) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is LLRUOOWMZVQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-12-3-4-13(11(8-12)2-1-7-20)18-14(21)5-6-19-10-16-9-17-19/h3-4,8-10,20H,5-7H2,(H,18,21).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 304.74 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 81259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).