2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide

C15H16FN5O — CID 25352864

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN5O/c1-10(2)15(11-3-5-12(16)6-4-11)19-14(22)8-21-9-18-13(7-17)20-21/h3-6,9-10,15H,8H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyKBKQTMQTGCMOPY-HNNXBMFYSA-N
MW301.33 g/mol
LogP1.80
Rot. Bonds5

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide (PubChem CID 25352864) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
PubChem CID25352864
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN5O/c1-10(2)15(11-3-5-12(16)6-4-11)19-14(22)8-21-9-18-13(7-17)20-21/h3-6,9-10,15H,8H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyKBKQTMQTGCMOPY-HNNXBMFYSA-N
XLogP1.80
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
4-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 63307815
3-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 54924560
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 42933607
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2-[5-(2-iodophenyl)tetrazol-2-yl]acetamide
CID 52909555
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 79201421
4-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 43703533
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46828413
5-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-5-oxopentanoic acid
CID 60708185
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 18200777

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide (CID 25352864) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide is CC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The InChIKey is KBKQTMQTGCMOPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-10(2)15(11-3-5-12(16)6-4-11)19-14(22)8-21-9-18-13(7-17)20-21/h3-6,9-10,15H,8H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide has a molecular weight of 301.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 25352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).