(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C20H23N5O — CID 124625838

IUPAC(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESc1ccc(OCc2nc(CN[C@H]3CCCNc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C20H23N5O/c1-2-7-15(8-3-1)26-14-20-23-19(24-25-20)13-22-18-11-6-12-21-17-10-5-4-9-16(17)18/h1-5,7-10,18,21-22H,6,11-14H2,(H,23,24,25)/t18-/m0/s1
InChIKeyKHZWYAJKEDITMP-SFHVURJKSA-N
MW349.44 g/mol
LogP3.42
Rot. Bonds6

About (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 124625838) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID124625838
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESc1ccc(OCc2nc(CN[C@H]3CCCNc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C20H23N5O/c1-2-7-15(8-3-1)26-14-20-23-19(24-25-20)13-22-18-11-6-12-21-17-10-5-4-9-16(17)18/h1-5,7-10,18,21-22H,6,11-14H2,(H,23,24,25)/t18-/m0/s1
InChIKeyKHZWYAJKEDITMP-SFHVURJKSA-N
XLogP3.42
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 124625838) is (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is c1ccc(OCc2nc(CN[C@H]3CCCNc4ccccc43)n[nH]2)cc1.
What is the InChIKey of (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is KHZWYAJKEDITMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-7-15(8-3-1)26-14-20-23-19(24-25-20)13-22-18-11-6-12-21-17-10-5-4-9-16(17)18/h1-5,7-10,18,21-22H,6,11-14H2,(H,23,24,25)/t18-/m0/s1.
What are the key properties of (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
(5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 349.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 124625838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).