(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine

C16H21N5 — CID 164639697

IUPAC(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine
SMILESCCN(C)C[C@H](C)c1nc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C16H21N5/c1-4-21(3)10-11(2)15-18-16(20-19-15)13-9-17-14-8-6-5-7-12(13)14/h5-9,11,17H,4,10H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyGWNNFZKZSFOUBU-NSHDSACASA-N
MW283.38 g/mol
LogP3.01
Rot. Bonds5

About (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine

(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine (PubChem CID 164639697) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine
PubChem CID164639697
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine
SMILESCCN(C)C[C@H](C)c1nc(-c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C16H21N5/c1-4-21(3)10-11(2)15-18-16(20-19-15)13-9-17-14-8-6-5-7-12(13)14/h5-9,11,17H,4,10H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyGWNNFZKZSFOUBU-NSHDSACASA-N
XLogP3.01
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine (CID 164639697) is (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine is CCN(C)C[C@H](C)c1nc(-c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is GWNNFZKZSFOUBU-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5/c1-4-21(3)10-11(2)15-18-16(20-19-15)13-9-17-14-8-6-5-7-12(13)14/h5-9,11,17H,4,10H2,1-3H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine?
(2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 283.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 164639697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).