N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide

C14H14ClN5O — CID 81268848

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)CCn1cncn1
InChIInChI=1S/C14H14ClN5O/c15-12-3-4-13(11(8-12)2-1-6-16)19-14(21)5-7-20-10-17-9-18-20/h3-4,8-10H,5-7,16H2,(H,19,21)
InChIKeyFSVXTHVXRZFDOF-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.27
Rot. Bonds4

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

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 81268848) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID81268848
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)CCn1cncn1
InChIInChI=1S/C14H14ClN5O/c15-12-3-4-13(11(8-12)2-1-6-16)19-14(21)5-7-20-10-17-9-18-20/h3-4,8-10H,5-7,16H2,(H,19,21)
InChIKeyFSVXTHVXRZFDOF-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.27
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-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60802050
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
CID 81281009
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803899
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-(2-chloro-5-iodophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 113255623

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 81268848) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide is NCC#Cc1cc(Cl)ccc1NC(=O)CCn1cncn1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FSVXTHVXRZFDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-12-3-4-13(11(8-12)2-1-6-16)19-14(21)5-7-20-10-17-9-18-20/h3-4,8-10H,5-7,16H2,(H,19,21).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 303.75 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 81268848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).