3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide

C21H21FN6O — CID 70718449

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide
SMILESCc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)CCc3nc(N)n[nH]3)cc12
InChIInChI=1S/C21H21FN6O/c1-12-15-10-13(11-24-19(29)9-8-18-26-21(23)28-27-18)6-7-17(15)25-20(12)14-4-2-3-5-16(14)22/h2-7,10,25H,8-9,11H2,1H3,(H,24,29)(H3,23,26,27,28)
InChIKeyOEYHRUDNTLNJBA-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.23
Rot. Bonds6

About 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide

3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide (PubChem CID 70718449) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide
PubChem CID70718449
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide
SMILESCc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)CCc3nc(N)n[nH]3)cc12
InChIInChI=1S/C21H21FN6O/c1-12-15-10-13(11-24-19(29)9-8-18-26-21(23)28-27-18)6-7-17(15)25-20(12)14-4-2-3-5-16(14)22/h2-7,10,25H,8-9,11H2,1H3,(H,24,29)(H3,23,26,27,28)
InChIKeyOEYHRUDNTLNJBA-UHFFFAOYSA-N
XLogP3.23
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
(R)-N-(1-(4-(4-fluorobenzyl)-5-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114012
N-((R)-1-(4-(4-fluorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204021
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
[3-(5-(3-[(Dimethylamino)methyl](1H-1,2,4-triazol-5-YL))(1H-indazol-3-YL))phenyl]-N-(4-fluorophenyl)carboxamide
CID 20789070
1-(6-methylpyridin-2-yl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187825
N-Benzyl-2-[4-ethyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1094857
(R)-N-(1-(5-((1H-indol-3-yl)methyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113584
2-{[5-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 758292
1-(6-methyl-2-pyridinyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190056
N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 56868737
N-{[2-(2-Fluorophenyl)-3-methyl-1H-indol-5-YL]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-YL)propanamide
CID 70769039

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide (CID 70718449) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide is Cc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)CCc3nc(N)n[nH]3)cc12.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide?
The InChIKey is OEYHRUDNTLNJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-12-15-10-13(11-24-19(29)9-8-18-26-21(23)28-27-18)6-7-17(15)25-20(12)14-4-2-3-5-16(14)22/h2-7,10,25H,8-9,11H2,1H3,(H,24,29)(H3,23,26,27,28).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide?
3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide has a molecular weight of 392.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-N-[[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]propanamide is sourced from PubChem (CID 70718449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).