10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C16H17N5OS — CID 141441484

IUPAC10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1Sc1ccc2c(c1)-c1nccn1CCO2
InChIInChI=1S/C16H17N5OS/c1-11(2)21-16(18-10-19-21)23-12-3-4-14-13(9-12)15-17-5-6-20(15)7-8-22-14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYCZFMPWUKLITRH-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.27
Rot. Bonds3

About 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 141441484) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID141441484
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1Sc1ccc2c(c1)-c1nccn1CCO2
InChIInChI=1S/C16H17N5OS/c1-11(2)21-16(18-10-19-21)23-12-3-4-14-13(9-12)15-17-5-6-20(15)7-8-22-14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYCZFMPWUKLITRH-UHFFFAOYSA-N
XLogP3.27
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 141441484) is 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)n1ncnc1Sc1ccc2c(c1)-c1nccn1CCO2.
What is the InChIKey of 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is YCZFMPWUKLITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11(2)21-16(18-10-19-21)23-12-3-4-14-13(9-12)15-17-5-6-20(15)7-8-22-14/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 327.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 141441484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).