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

C16H16ClN5O3S — CID 86671461

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)Cl)ccc1OCC2
InChIInChI=1S/C16H16ClN5O3S/c1-10(2)22-16(18-9-19-22)13-8-21-5-6-25-14-4-3-11(26(17,23)24)7-12(14)15(21)20-13/h3-4,7-10H,5-6H2,1-2H3
InChIKeyWMKFABYTKKHOHP-UHFFFAOYSA-N
MW393.86 g/mol
LogP2.71
Rot. Bonds3

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

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride (PubChem CID 86671461) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride
PubChem CID86671461
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)Cl)ccc1OCC2
InChIInChI=1S/C16H16ClN5O3S/c1-10(2)22-16(18-9-19-22)13-8-21-5-6-25-14-4-3-11(26(17,23)24)7-12(14)15(21)20-13/h3-4,7-10H,5-6H2,1-2H3
InChIKeyWMKFABYTKKHOHP-UHFFFAOYSA-N
XLogP2.71
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558415
13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 58204927
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]acetate
CID 58204699
S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
CID 163781496
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
2-[2-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]imidazol-1-yl]ethanol
CID 58204425
10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66559087

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride (CID 86671461) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)Cl)ccc1OCC2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride?
The InChIKey is WMKFABYTKKHOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-10(2)22-16(18-9-19-22)13-8-21-5-6-25-14-4-3-11(26(17,23)24)7-12(14)15(21)20-13/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride has a molecular weight of 393.86 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride is sourced from PubChem (CID 86671461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).