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

C12H13FN4O — CID 47161044

IUPACN-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCc1cccc(F)c1
InChIInChI=1S/C12H13FN4O/c13-11-3-1-2-10(6-11)7-15-12(18)4-5-17-9-14-8-16-17/h1-3,6,8-9H,4-5,7H2,(H,15,18)
InChIKeyAWAVLKYYGONKND-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.12
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47161044) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47161044
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCc1cccc(F)c1
InChIInChI=1S/C12H13FN4O/c13-11-3-1-2-10(6-11)7-15-12(18)4-5-17-9-14-8-16-17/h1-3,6,8-9H,4-5,7H2,(H,15,18)
InChIKeyAWAVLKYYGONKND-UHFFFAOYSA-N
XLogP1.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-3-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 35582382
N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 167807626
N-(3-fluorophenyl)-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzamide
CID 47063443
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 42525375
2-(2,4-difluorophenoxy)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55751613
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[1,2-bis(3-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 49011755
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 91762133
4-amino-N-[(3-fluorophenyl)methyl]butanamide;hydrochloride
CID 119279529
(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28788825
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 47161044) is N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is AWAVLKYYGONKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-11-3-1-2-10(6-11)7-15-12(18)4-5-17-9-14-8-16-17/h1-3,6,8-9H,4-5,7H2,(H,15,18).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 248.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47161044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).