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

C13H13N5O2 — CID 102820796

IUPACN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1cc(C#CCO)ccn1
InChIInChI=1S/C13H13N5O2/c19-7-1-2-11-3-5-15-12(8-11)17-13(20)4-6-18-10-14-9-16-18/h3,5,8-10,19H,4,6-7H2,(H,15,17,20)
InChIKeyUCEFNXWTBODCBQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.05
Rot. Bonds4

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

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 102820796) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID102820796
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1cc(C#CCO)ccn1
InChIInChI=1S/C13H13N5O2/c19-7-1-2-11-3-5-15-12(8-11)17-13(20)4-6-18-10-14-9-16-18/h3,5,8-10,19H,4,6-7H2,(H,15,17,20)
InChIKeyUCEFNXWTBODCBQ-UHFFFAOYSA-N
XLogP0.05
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60802050
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-pyrazol-1-ylpropanamide
CID 102821357
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 116798461
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102820967
N-(3-chloro-2-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103094459
3-ethyl-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
CID 102820968
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 102820804
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 102820796) is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)Nc1cc(C#CCO)ccn1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is UCEFNXWTBODCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-7-1-2-11-3-5-15-12(8-11)17-13(20)4-6-18-10-14-9-16-18/h3,5,8-10,19H,4,6-7H2,(H,15,17,20).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 271.28 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 102820796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).