5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine

C23H31N5O2 — CID 119052089

IUPAC5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine
SMILESCN(CC1CCCCO1)c1nnc(Cc2c[nH]c3ccccc23)n1CC1CCOC1
InChIInChI=1S/C23H31N5O2/c1-27(15-19-6-4-5-10-30-19)23-26-25-22(28(23)14-17-9-11-29-16-17)12-18-13-24-21-8-3-2-7-20(18)21/h2-3,7-8,13,17,19,24H,4-6,9-12,14-16H2,1H3
InChIKeyKOMKFJCEJPCQAA-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.39
Rot. Bonds7

About 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine

5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine (PubChem CID 119052089) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine
PubChem CID119052089
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine
SMILESCN(CC1CCCCO1)c1nnc(Cc2c[nH]c3ccccc23)n1CC1CCOC1
InChIInChI=1S/C23H31N5O2/c1-27(15-19-6-4-5-10-30-19)23-26-25-22(28(23)14-17-9-11-29-16-17)12-18-13-24-21-8-3-2-7-20(18)21/h2-3,7-8,13,17,19,24H,4-6,9-12,14-16H2,1H3
InChIKeyKOMKFJCEJPCQAA-UHFFFAOYSA-N
XLogP3.39
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine (CID 119052089) is 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine is CN(CC1CCCCO1)c1nnc(Cc2c[nH]c3ccccc23)n1CC1CCOC1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine?
The InChIKey is KOMKFJCEJPCQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-27(15-19-6-4-5-10-30-19)23-26-25-22(28(23)14-17-9-11-29-16-17)12-18-13-24-21-8-3-2-7-20(18)21/h2-3,7-8,13,17,19,24H,4-6,9-12,14-16H2,1H3.
What are the key properties of 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine?
5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine has a molecular weight of 409.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-4-(oxolan-3-ylmethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 119052089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).