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

C14H14FN5O — CID 60803947

IUPACN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1ccc(NC(=O)CCn2cncn2)c(F)c1
InChIInChI=1S/C14H14FN5O/c15-12-8-11(2-1-6-16)3-4-13(12)19-14(21)5-7-20-10-17-9-18-20/h3-4,8-10H,5-7,16H2,(H,19,21)
InChIKeyWPSBJODUCUGTMQ-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.76
Rot. Bonds4

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

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60803947) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID60803947
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1ccc(NC(=O)CCn2cncn2)c(F)c1
InChIInChI=1S/C14H14FN5O/c15-12-8-11(2-1-6-16)3-4-13(12)19-14(21)5-7-20-10-17-9-18-20/h3-4,8-10H,5-7,16H2,(H,19,21)
InChIKeyWPSBJODUCUGTMQ-UHFFFAOYSA-N
XLogP0.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.76
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-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
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
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-imidazol-1-ylpropanamide
CID 60803296
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803899
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60802050
N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 65499520

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 60803947) is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide is NCC#Cc1ccc(NC(=O)CCn2cncn2)c(F)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is WPSBJODUCUGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-12-8-11(2-1-6-16)3-4-13(12)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-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 287.30 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).