N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide

C9H9ClN6O — CID 116798461

IUPACN-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN6O/c10-9-12-3-1-7(15-9)14-8(17)2-4-16-6-11-5-13-16/h1,3,5-6H,2,4H2,(H,12,14,15,17)
InChIKeyHWORGANEMOSWMF-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.75
Rot. Bonds4

About N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide

N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 116798461) has the molecular formula C9H9ClN6O and a molecular weight of 252.66 g/mol. Its IUPAC name is N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID116798461
Molecular FormulaC9H9ClN6O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC NameN-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN6O/c10-9-12-3-1-7(15-9)14-8(17)2-4-16-6-11-5-13-16/h1,3,5-6H,2,4H2,(H,12,14,15,17)
InChIKeyHWORGANEMOSWMF-UHFFFAOYSA-N
XLogP0.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103094459
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N-(2-chloropyrimidin-4-yl)-3-(methylamino)propanamide
CID 116795042
N-(2-chloropyrimidin-4-yl)-4-methylpentanamide
CID 116798365
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
N-(2-chloro-5-iodophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 113255623
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide (CID 116798461) is N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)Nc1ccnc(Cl)n1.
What is the InChIKey of N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is HWORGANEMOSWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O/c10-9-12-3-1-7(15-9)14-8(17)2-4-16-6-11-5-13-16/h1,3,5-6H,2,4H2,(H,12,14,15,17).
What are the key properties of N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 252.66 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-4-yl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 116798461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).