5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C19H17N5O2S — CID 164615328

IUPAC5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=S)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17N5O2S/c25-18(17-22-16(23-24-17)10-12-6-2-1-3-7-12)20-14-11-26-15-9-5-4-8-13(15)21-19(14)27/h1-9,14H,10-11H2,(H,20,25)(H,21,27)(H,22,23,24)/t14-/m0/s1
InChIKeyVTHFRWFGIPFICT-AWEZNQCLSA-N
MW379.45 g/mol
LogP2.33
Rot. Bonds4

About 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 164615328) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID164615328
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=S)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C19H17N5O2S/c25-18(17-22-16(23-24-17)10-12-6-2-1-3-7-12)20-14-11-26-15-9-5-4-8-13(15)21-19(14)27/h1-9,14H,10-11H2,(H,20,25)(H,21,27)(H,22,23,24)/t14-/m0/s1
InChIKeyVTHFRWFGIPFICT-AWEZNQCLSA-N
XLogP2.33
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 164615328) is 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1COc2ccccc2NC1=S)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VTHFRWFGIPFICT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-18(17-22-16(23-24-17)10-12-6-2-1-3-7-12)20-14-11-26-15-9-5-4-8-13(15)21-19(14)27/h1-9,14H,10-11H2,(H,20,25)(H,21,27)(H,22,23,24)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-4-sulfanylidene-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164615328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).