N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide

C16H19N5O — CID 164639048

IUPACN-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide
SMILESCCC[C@H](NC(C)=O)c1nc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C16H19N5O/c1-3-6-14(18-10(2)22)16-19-15(20-21-16)12-9-17-13-8-5-4-7-11(12)13/h4-5,7-9,14,17H,3,6H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1
InChIKeyHBAAINWRRJOOGF-AWEZNQCLSA-N
MW297.36 g/mol
LogP2.93
Rot. Bonds5

About N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide

N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide (PubChem CID 164639048) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide
PubChem CID164639048
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC NameN-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide
SMILESCCC[C@H](NC(C)=O)c1nc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C16H19N5O/c1-3-6-14(18-10(2)22)16-19-15(20-21-16)12-9-17-13-8-5-4-7-11(12)13/h4-5,7-9,14,17H,3,6H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1
InChIKeyHBAAINWRRJOOGF-AWEZNQCLSA-N
XLogP2.93
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Rizatriptan
CID 5078
N-[2-(1H-imidazol-4-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71709695
Bms-986299
CID 137498152
N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113248
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113691
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113710
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 16114514
2-amino-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
CID 23648232
(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 23648242
(3S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 23648246
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 23648249
N-{4-[(S)-1-({1-[3-(5-[1,2,4]Triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-amino)-ethyl]-phenyl}-acetamide
CID 10720175

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide (CID 164639048) is N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide is CCC[C@H](NC(C)=O)c1nc(-c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide?
The InChIKey is HBAAINWRRJOOGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O/c1-3-6-14(18-10(2)22)16-19-15(20-21-16)12-9-17-13-8-5-4-7-11(12)13/h4-5,7-9,14,17H,3,6H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide?
N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide has a molecular weight of 297.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide is sourced from PubChem (CID 164639048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).