N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide

C18H17FN4O — CID 102516209

IUPACN-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H17FN4O/c1-13(24)20-18(15-7-9-16(19)10-8-15)17-12-23(22-21-17)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,20,24)/t18-/m0/s1
InChIKeyPTYAPDHXETYCOM-SFHVURJKSA-N
MW324.36 g/mol
LogP2.69
Rot. Bonds5

About N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide

N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide (PubChem CID 102516209) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide
PubChem CID102516209
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC NameN-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H17FN4O/c1-13(24)20-18(15-7-9-16(19)10-8-15)17-12-23(22-21-17)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,20,24)/t18-/m0/s1
InChIKeyPTYAPDHXETYCOM-SFHVURJKSA-N
XLogP2.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
CID 140822100
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate
CID 122227884
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
(1-benzyltriazol-4-yl)-naphthalen-2-ylmethanol
CID 134157197
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
CID 26393289
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
1-benzyl-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]pyrazole-4-carboxamide
CID 51646822
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide (CID 102516209) is N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide is CC(=O)N[C@@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide?
The InChIKey is PTYAPDHXETYCOM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-13(24)20-18(15-7-9-16(19)10-8-15)17-12-23(22-21-17)11-14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,20,24)/t18-/m0/s1.
What are the key properties of N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide?
N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide has a molecular weight of 324.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 102516209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).