N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide

C14H13ClN4O2 — CID 115348490

IUPACN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
SMILESO=C(Cn1ccnn1)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C14H13ClN4O2/c15-12-5-4-11(3-1-2-8-20)9-13(12)17-14(21)10-19-7-6-16-18-19/h4-7,9,20H,2,8,10H2,(H,17,21)
InChIKeyIDVZKJODHOURKR-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.30
Rot. Bonds4

About N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide

N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide (PubChem CID 115348490) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
PubChem CID115348490
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
SMILESO=C(Cn1ccnn1)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C14H13ClN4O2/c15-12-5-4-11(3-1-2-8-20)9-13(12)17-14(21)10-19-7-6-16-18-19/h4-7,9,20H,2,8,10H2,(H,17,21)
InChIKeyIDVZKJODHOURKR-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-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348470
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
CID 62914499
2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 62915790
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348507
N-(3,5-dichloro-4-hydroxyphenyl)-2-(triazol-1-yl)acetamide
CID 82885275
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 62914509
2-chloro-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688723
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 60803537
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide (CID 115348490) is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide is O=C(Cn1ccnn1)Nc1cc(C#CCCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
The InChIKey is IDVZKJODHOURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-12-5-4-11(3-1-2-8-20)9-13(12)17-14(21)10-19-7-6-16-18-19/h4-7,9,20H,2,8,10H2,(H,17,21).
What are the key properties of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide?
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide 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-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 115348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).